54687713 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 30 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 9 10 11 11 12 12 14 14 15 15 16 17 18 18 19 19 20 20 21 17 9 13 8 30 10 13 8 9 12 8 10 13 14 11 17 18 15 22 16 23 16 24 25 19 20 26 21 27 21 28 29 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 2 1 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8.1301 4.666 4.666 6.3981 6.3981 3.8 5.5321 4.666 3.8 6.3981 7.2641 2.9061 5.5321 2.9061 2 2 8.1301 7.2641 8.9962 8.1301 8.9962 2.9132 2.9132 1.4643 1.4643 6.7272 9.5331 8.1301 9.5331 4.1291 1.3623 -1.6377 1.3623 1.3623 -1.6377 -0.1377 -0.1377 0.3623 -1.1377 0.3623 -0.1377 0.397 -1.1377 -1.6723 -0.1169 -1.1585 0.3623 -1.1377 -0.1377 -1.6377 -1.1377 1.017 -2.2923 0.1952 -1.4706 -1.4477 0.1723 -2.2577 -1.4477 1.6723 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 6 7 7 9 11 11 12 14 15 17 18 19 20 9 13 8 9 12 8 13 14 17 18 15 16 16 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 485 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783800040000000000000000000000000000000000306080000000000000814000001A02000800000C06809820300E800006008802A0D20800020800242500088801060AC80C27368D371A827B20A5E01108BD8788C8A08E00000000000900000000000000120000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-chlorobenzoyl)-4-hydroxy-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(2-chlorophenyl)-oxomethyl]-4-hydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-chlorobenzoyl)-4-hydroxychromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-chlorobenzoyl)-4-hydroxychromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-chlorophenyl)carbonyl-4-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-chlorobenzoyl)-4-hydroxy-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H9ClO4/c17-11-7-3-1-5-9(11)14(18)13-15(19)10-6-2-4-8-12(10)21-16(13)20/h1-8,19H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LHRDLQSIOSZKOW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.0189365 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H9ClO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.69 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=C(C(=O)O2)C(=O)C3=CC=CC=C3Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=C(C(=O)O2)C(=O)C3=CC=CC=C3Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.0189365 21 0 0 0 0 0 0 0 1 4