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AIN : Summary
Code 
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AIN
|
One-letter code 
|
X
|
Molecule name 
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2-(ACETYLOXY)BENZOIC ACID
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Synonyms 
|
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
|
ACDLabs |
10.04 |
O=C(Oc1ccccc1C(=O)O)C |
SMILES
|
CACTVS |
3.341 |
CC(=O)Oc1ccccc1C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)Oc1ccccc1C(=O)O |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)Oc1ccccc1C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)Oc1ccccc1C(=O)O |
|
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 |
|
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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