0LA

(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid

Created:2012-02-13
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count31
Chiral Atom Count1
Bond Count33
Aromatic Bond Count15
2D diagram of 0LA

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Chemical Component Summary

Name(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
Synonyms(S)-carprofen
Systematic Name (OpenEye OEToolkits)(2S)-2-(6-chloranyl-9H-carbazol-2-yl)propanoic acid
FormulaC15 H12 Cl N O2
Molecular Weight273.714
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3)C
SMILESCACTVS3.385C[CH](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1
SMILESOpenEye OEToolkits1.7.6CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O
Canonical SMILESCACTVS3.385 C[C@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O
InChIInChI1.03 InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1
InChIKeyInChI1.03 PUXBGTOOZJQSKH-QMMMGPOBSA-N

Related Resource References

Resource NameReference
PubChem 667685
ChEMBL CHEMBL2171249
ChEBI CHEBI:59207
CCDC/CSD UQOBIM02, UQOBIM, UQOBIM01, UQOBIM03, FAKRAM, FAKQUF01