8374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 5 10 15 10 5 6 10 7 8 11 9 12 9 13 14 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2 4.5981 2.866 3.732 2.866 4.5981 2.866 4.5981 3.732 3.732 5.135 2.3291 5.135 3.732 4.5981 -0.06 1.44 1.44 -0.06 -0.56 -0.56 -1.56 -1.56 -2.06 0.94 -0.25 -1.87 -1.87 -2.68 2.06 8 8 8 8 8 8 4 4 5 6 7 8 5 6 7 8 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 136 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603000040000000000000000000000000000000000300000000000000000010000001A02000800000C02809820300880000200880220D20800020000240500088801000AC808263281171080710024C001089D8788C8208E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chlorobenzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chlorobenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chlorobenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chlorobenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranylbenzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chlorobenzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IKCLCGXPQILATA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.9978071 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H5ClO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.56 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C(=O)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C(=O)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.9978071 10 0 0 0 0 0 0 0 1 -1