60501467 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 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 7 7 7 7 6 6 6 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 1 1 1 1 2 -1 8 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 16 16 17 17 18 18 19 20 20 21 21 23 24 24 25 25 26 26 27 22 8 8 9 10 13 11 12 14 15 18 40 15 22 19 11 28 29 12 30 31 32 33 34 35 15 36 37 16 17 19 38 21 39 20 24 23 22 25 23 41 42 26 43 27 44 27 45 46 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 4.666 13.3263 12.4603 7.2641 8.9962 4.666 5.5321 12.4603 7.2641 8.1301 8.1301 8.9962 6.3981 9.8622 5.5321 10.7282 9.8622 3.8 11.5942 3.8 10.7282 4.666 11.5942 2.9061 2.9061 2 2 7.0521 6.6535 7.7316 8.5287 8.5287 7.7316 9.2082 9.6067 5.9996 6.7966 10.7282 9.3252 4.666 10.7282 12.1312 2.9132 2.9132 1.4643 1.4643 1.56 0.56 -0.94 -0.94 0.06 -1.44 0.06 0.06 0.06 -1.44 0.56 -0.94 -1.44 0.56 -0.94 0.06 1.56 -0.94 0.56 0.06 2.06 0.56 1.56 -1.4747 0.5947 -0.9608 0.0808 0.6426 -0.0477 -1.915 -1.915 1.035 1.035 -1.5226 -0.8323 -1.915 -1.915 -0.56 1.87 -2.06 2.68 1.87 -2.0946 1.2146 -1.2729 0.3929 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 14 14 16 17 18 18 19 20 20 21 24 25 26 15 18 15 22 16 17 19 21 20 24 23 22 25 23 26 27 27 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C6081000000000000814000001E00140000000C08C1980431C083D04000A902277277008200012502002988011864CA08603AC0DDD1942188609000C8C9C71888008E00000000040200000000000008040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-nitrophenyl)-1-piperazinyl]methyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(3-nitrophenyl)piperazino]methyl]-1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H19N5O3/c25-19-16-6-1-2-7-17(16)20-18(21-19)13-22-8-10-23(11-9-22)14-4-3-5-15(12-14)24(26)27/h1-7,12H,8-11,13H2,(H,20,21,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UGFLJSYJDGKESH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.14878949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H19N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1CC2=NC(=O)C3=CC=CC=C3N2)C4=CC(=CC=C4)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1CC2=NC(=O)C3=CC=CC=C3N2)C4=CC(=CC=C4)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.14878949 27 0 0 0 0 0 0 0 1 -1