645682 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 29 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 9 9 10 11 11 12 13 14 15 16 16 16 18 18 19 19 20 21 14 8 15 9 17 13 17 20 21 8 11 13 10 10 12 22 12 23 24 14 15 25 17 18 19 20 26 21 27 28 29 1 1 1 1 1 2 2 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 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 23 24 25 26 27 28 29 10.7263 8.9561 5.4641 8.9446 4.5981 2 8.0622 8.0622 6.3301 7.1962 7.1962 6.3301 8.9561 9.8622 9.8622 3.732 4.5981 3.732 2.866 2.866 2 7.1962 7.1962 5.7932 10.3979 4.269 2.866 2.866 1.4631 1.2568 -0.802 -0.7673 2.2673 0.7327 -1.7673 0.7327 -0.2673 -0.2673 -0.7673 1.2327 0.7327 1.2674 0.7535 -0.2881 -0.7673 -0.2673 -1.7673 -0.2673 -2.2673 -0.7673 -1.3873 1.8527 1.0427 -0.6002 -2.0773 0.3527 -2.8873 -0.4573 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 7 8 9 9 11 13 14 16 16 18 19 8 15 20 21 8 11 13 10 10 12 12 14 15 18 19 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07238000400000000000000000000000000000000003C408000000000000081C000001E02000000000C06E19A063C8E92081400A802B0F74C0082882035222008D8213E6ED84C2776C5B59B863B68E5E015C8E987BCECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-chloro-4-oxo-chromen-7-yl) pyridine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyridinecarboxylic acid (3-chloro-4-oxo-1-benzopyran-7-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-chloro-4-oxochromen-7-yl) pyridine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-chloro-4-oxochromen-7-yl) pyridine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-chloranyl-4-oxidanylidene-chromen-7-yl) pyridine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isonicotinic acid (3-chloro-4-keto-chromen-7-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H8ClNO4/c16-12-8-20-13-7-10(1-2-11(13)14(12)18)21-15(19)9-3-5-17-6-4-9/h1-8H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JSMBBGQYEKUUJF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.0141854 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H8ClNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=C1OC(=O)C3=CC=NC=C3)OC=C(C2=O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=C1OC(=O)C3=CC=NC=C3)OC=C(C2=O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.0141854 21 0 0 0 0 0 0 0 1 -1