46947916 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 31 32 33 17 17 8 7 7 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 1 1 1 2 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 18 21 6 29 7 9 23 7 11 7 8 22 12 13 10 11 14 15 24 16 25 17 26 19 27 20 28 18 30 18 31 21 32 21 33 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 6 3 7 8 22 3 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 31 32 33 2.3269 2.866 4.9483 3.675 2.366 3.9538 3.366 3.5471 2.866 2.866 2.057 4.1349 2.5526 2 3.732 3.7281 2.1458 2.7336 2 3.732 2.866 4.206 4.2647 1.4674 4.7515 2.1881 1.4631 4.269 5.3128 4.0926 1.5292 1.4631 4.269 5.001 -5.001 1.2423 -0.4132 0.5378 1.3468 0.5378 2.2604 -1.001 -2.001 -0.4132 3.0694 2.3649 -2.501 -2.501 3.983 3.2785 4.0875 -3.501 -3.501 -4.001 0.7804 -0.6048 -0.6048 3.0046 1.8633 -2.191 -2.191 1.7439 4.4845 3.3433 -3.811 -3.811 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 8 8 9 10 10 12 13 14 15 16 17 19 20 7 9 7 11 3 12 13 11 14 15 16 17 19 20 18 18 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 328 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B200006000000000000000000000000016000000030600000000000000001D000001E02100800000C1EE19F263D9096C99200A0033667640482802DB117A009D920387E988A7EA2C19B119470086CD003D8D82790C0A00E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chlorophenyl)-[5-(4-chlorophenyl)-1H-imidazol-2-yl]methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chlorophenyl)-[5-(4-chlorophenyl)-1H-imidazol-2-yl]methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chlorophenyl)-[5-(4-chlorophenyl)-1<I>H</I>-imidazol-2-yl]methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chlorophenyl)-[5-(4-chlorophenyl)-1H-imidazol-2-yl]methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chlorophenyl)-[5-(4-chlorophenyl)-1H-imidazol-2-yl]methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chlorophenyl)-[5-(4-chlorophenyl)-1H-imidazol-2-yl]methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12Cl2N2O/c17-12-5-1-10(2-6-12)14-9-19-16(20-14)15(21)11-3-7-13(18)8-4-11/h1-9,15,21H,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RLYVHEWECYURDY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.0326684 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H12Cl2N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=CN=C(N2)C(C3=CC=C(C=C3)Cl)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=CN=C(N2)C(C3=CC=C(C=C3)Cl)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 48.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.0326684 21 1 0 1 0 0 0 0 1 -1