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AIN : Summary
Code
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AIN
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One-letter code
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X
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Molecule name
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2-(ACETYLOXY)BENZOIC ACID
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Synonyms
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ACETYLSALICYLIC ACID
ASPIRIN
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Systematic names
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Formula
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C9 H8 O4
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Formal charge
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0
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Molecular weight
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180.157 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(Oc1ccccc1C(=O)O)C |
SMILES
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CACTVS |
3.341 |
CC(=O)Oc1ccccc1C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)Oc1ccccc1C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC(=O)Oc1ccccc1C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)Oc1ccccc1C(=O)O |
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IUPAC InChI | InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) |
IUPAC InChI key | BSYNRYMUTXBXSQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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21 (13 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAD
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2004-04-08
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Last modified at
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2020-05-26
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Status
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Released
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Obsoleted
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Not Assigned
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