64112 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 8 8 8 7 7 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 7 28 12 31 9 6 8 9 8 11 7 18 19 12 20 13 10 11 14 15 21 22 23 24 25 16 26 17 27 17 29 30 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 7 1 6 12 20 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 7.2641 8.9962 4.666 5.5321 4.666 6.3981 7.2641 5.5321 4.666 3.8 3.8 8.1301 6.3981 2.9061 2.9061 2 2 5.9996 6.7966 7.801 7.7316 8.5287 6.7081 6.935 6.0881 2.9132 2.9132 7.801 1.4643 1.4643 9.5331 0.9827 -0.0173 -1.5173 -0.0173 1.4827 -0.5173 -0.0173 0.9827 -0.5173 -0.0173 0.9827 -0.5173 1.4827 -0.552 1.5173 -0.0381 1.0035 -0.9923 -0.9923 0.2927 -0.9923 -0.9923 0.9457 1.7927 2.0196 -1.172 2.1373 1.2927 -0.3502 1.3156 -0.3273 8 8 8 8 3 8 8 8 8 8 8 8 4 4 5 5 7 9 10 10 11 14 15 16 8 9 8 11 1 10 11 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 330 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733000000000000000000000000000000000000000304000000000000000810000001E00000800000C1CE1980633C083000200A802277274008200012402000988011864C80B303A80DD9184618862860099C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,3-dihydroxypropyl)-2-methyl-quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,3-dihydroxypropyl)-2-methyl-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,3-dihydroxypropyl)-2-methylquinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,3-dihydroxypropyl)-2-methylquinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2,3-bis(oxidanyl)propyl]-2-methyl-quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-glyceryl-2-methyl-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H14N2O3/c1-8-13-11-5-3-2-4-10(11)12(17)14(8)6-9(16)7-15/h2-5,9,15-16H,6-7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NTGLQWGMESPVBV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.10044231 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H14N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC=C2C(=O)N1CC(CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC=C2C(=O)N1CC(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.10044231 17 1 0 1 0 0 0 0 1 10