364842 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 35 8 7 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 1 1 1 2 3 3 3 4 4 5 5 5 6 8 8 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 13 7 6 7 8 6 9 7 9 10 12 13 14 11 15 20 16 24 21 22 23 17 18 25 16 26 27 19 28 19 29 30 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 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 5.5321 4.666 5.5321 4.666 3.8 5.5321 4.666 6.3981 3.8 2.9061 2.9061 6.3981 6.3981 7.2641 2 2 7.2641 8.1301 8.1301 2.9132 6.7081 6.935 6.0881 2.9132 7.2641 1.4643 1.4643 7.2641 8.6671 8.6671 -1.7673 -1.2673 0.2327 1.7327 0.2327 1.2327 -0.2673 -0.2673 1.2327 -0.302 1.7673 1.7327 -1.2673 0.2327 0.2119 1.2535 -1.7673 -0.2673 -1.2673 -0.922 1.1957 2.0427 2.2696 2.3873 0.8527 -0.1002 1.5656 -2.3873 0.0427 -1.5773 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 5 8 8 9 10 11 13 14 15 17 18 6 7 6 9 7 9 10 13 14 11 15 16 17 18 16 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 396 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 00000371C0732000001000000000000000000000000000000000306080000000000000814000001E0040000001AC0881980033C083000000A802277274008200012502040988011064E808203AC0DD91842188608400C8CBD71888008E00000000000200080000000000040010000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bromophenyl)-2-methyl-quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bromophenyl)-2-methyl-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bromophenyl)-2-methylquinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bromophenyl)-2-methylquinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bromophenyl)-2-methyl-quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bromophenyl)-2-methyl-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11BrN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NBUSAPJNASSKBP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.00548 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11BrN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Br 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 2021.10.14 314.00548 19 0 0 0 0 0 0 0 1 -1