63386 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 4 4 4 5 5 6 6 7 8 8 8 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 20 20 21 13 19 9 6 7 9 7 11 10 12 14 9 11 13 15 17 16 18 22 20 23 24 25 19 26 21 27 28 29 30 19 31 21 32 33 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 30 31 32 33 2.9176 8.9962 4.666 5.5321 4.666 6.3981 5.5321 3.8 4.666 6.3981 3.8 7.2641 2.9061 6.3981 7.2641 2.9061 5.5321 8.1301 8.1301 2 2 7.2641 6.7081 6.935 6.0881 7.2641 2.9132 5.2221 4.9951 5.8421 8.6671 1.4643 1.4643 -1.3019 -1.7673 -1.2673 0.2327 1.7327 -0.2673 1.2327 0.2327 -0.2673 -1.2673 1.2327 0.2327 -0.302 1.7327 -1.7673 1.7673 -1.7673 -0.2673 -1.2673 0.2119 1.2535 0.8527 1.1957 2.0427 2.2696 -2.3873 2.3873 -1.2304 -2.0773 -2.3043 0.0427 -0.1002 1.5656 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 8 8 8 10 11 12 13 15 16 18 20 7 9 7 11 10 12 9 11 13 15 16 18 20 19 21 19 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 454 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 0 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 00000371C07B2000060000000000000000000000000000000000306080000000000000814000001E02000000000C0A81982033C083000000A802277274008200012507000988011066C808203AC1DF91842188608400C8CD471888008E00004020020300000000804004060000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-3-(4-chloro-2-methyl-phenyl)-2-methyl-quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-3-(4-chloro-2-methylphenyl)-2-methyl-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-3-(4-chloro-2-methylphenyl)-2-methylquinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-3-(4-chloro-2-methylphenyl)-2-methylquinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloranyl-3-(4-chloranyl-2-methyl-phenyl)-2-methyl-quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-3-(4-chloro-2-methyl-phenyl)-2-methyl-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12Cl2N2O/c1-9-8-11(17)6-7-14(9)20-10(2)19-13-5-3-4-12(18)15(13)16(20)21/h3-8H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KUIHLOHNUGOCTO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.0326684 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12Cl2N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)Cl)N2C(=NC3=C(C2=O)C(=CC=C3)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)Cl)N2C(=NC3=C(C2=O)C(=CC=C3)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.0326684 21 0 0 0 0 0 0 0 1 -1