63112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 9 10 11 8 4 11 14 8 11 5 6 7 8 9 12 10 13 10 15 16 17 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.666 4.666 5.5321 3.8 3.8 2.9061 2.9061 4.666 2 2 5.5321 2.9132 2.9132 4.666 1.4643 1.4643 6.069 1.81 -1.19 0.31 -0.69 0.31 -1.2247 0.8447 0.81 -0.7108 0.3308 -0.69 -1.8446 1.4646 -1.81 -1.0229 0.6429 -1 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 7 9 4 11 8 11 5 6 7 8 9 10 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180732000000000000000000000000000000000000000304000000000000000810000001E00100000000C0881980431C082C00000A802255374008200012502000988810864C808203AC0DD9184218860900048C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QMNUDYFKZYBWQX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 146.048012819 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H6N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 146.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)N=CN2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)N=CN2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 41.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 146.048012819 11 0 0 0 0 0 0 0 1 -1