6292 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 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 1 1 2 2 2 3 3 4 4 5 6 6 6 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 7 4 5 7 5 9 8 10 12 7 9 11 13 15 14 16 20 18 21 22 23 24 17 25 19 26 27 28 29 17 30 31 19 32 33 2 1 1 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 31 32 33 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 2.9132 6.7081 6.935 6.0881 7.2641 2.9132 5.2221 4.9951 5.8421 8.6671 8.6671 1.4643 1.4643 -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 -0.922 1.1957 2.0427 2.2696 -2.3873 2.3873 -1.2304 -2.0773 -2.3043 0.0427 -1.5773 -0.1002 1.5656 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 6 6 6 8 9 10 11 13 14 16 18 5 7 5 9 8 10 7 9 11 13 14 16 18 17 19 17 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 390 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 00000371C07B2000000000000000000000000000000000000000306080000000000000814000001E00000000000C0881980033C083000000A802277274008200012502000988011064C808203AC0DD91842188608400C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(o-tolyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(2-methylphenyl)-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(2-methylphenyl)quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(2-methylphenyl)quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(2-methylphenyl)quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(o-tolyl)quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JEYCTXHKTXCGPB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.110613074 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)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 2021.10.14 250.110613074 19 0 0 0 0 0 0 0 1 -1