25181200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 5 7 9 19 28 19 8 9 7 9 11 12 10 13 14 20 15 21 16 22 17 23 18 19 16 24 25 18 26 27 1 1 2 1 1 2 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 23 24 25 26 27 28 4.6783 4.9889 9.2619 7.7619 5.2619 3.732 3.732 6.2619 4.6783 6.7619 2.866 2.866 6.7619 7.7619 2 2 7.7619 8.2619 8.2619 6.4519 2.866 2.866 6.4519 1.4631 1.4631 8.0719 8.8819 9.5719 -0.3833 2.1767 -1.3106 -2.1767 0.4214 0.9214 -0.0786 0.4214 1.2261 -0.4446 1.4214 -0.5786 1.2874 -0.4446 0.9214 -0.0786 1.2874 0.4214 -1.3106 -0.9815 2.0414 -1.1986 1.8244 1.2314 -0.3886 1.8244 0.4214 -1.8476 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 6 6 6 7 8 8 10 11 12 13 14 15 17 5 7 9 7 9 11 12 10 13 14 15 16 17 18 16 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723000400000000000000000000000000160000000306000000000000058014000001E04004800000C0881D80030C982000200880225D25800820010250200088819006CC8082632C0959184710864C401C8D987BCC8208E00000040000400000000008000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3-oxidanylidene-1,2-benzothiazol-2-yl)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3-keto-1,2-benzothiazol-2-yl)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H9NO3S/c16-13-11-6-1-2-7-12(11)19-15(13)10-5-3-4-9(8-10)14(17)18/h1-8H,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MDFQVMLKYIJOSR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.03031432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H9NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=CC(=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=CC(=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.03031432 19 0 0 0 0 0 0 0 1 -1