19266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 13 13 13 12 22 11 12 5 11 18 7 8 9 10 12 9 14 10 15 16 17 13 19 20 21 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 2 4.5981 3.732 2.866 2.866 2.866 2 3.732 2 3.732 3.732 2.866 3.732 1.4631 4.269 1.4631 4.269 2.3291 4.352 3.732 3.112 2 -2.69 1.81 -2.69 1.81 0.81 -1.19 0.31 0.31 -0.69 -0.69 2.31 -2.19 3.31 0.62 0.62 -1 -1 2.12 3.31 3.93 3.31 -3.31 8 8 8 8 8 8 5 5 6 6 7 8 7 8 9 10 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 207 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C0881980032C882C00200880225D25800820000250200088801006CC8082632C0959184710864D401C8D98798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QCXJEYYXVJIFCE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.058243149 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H9NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.058243149 13 0 0 0 0 0 0 0 1 252