56962304 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 8 8 8 7 7 7 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 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 14 16 16 16 17 17 18 18 20 20 21 21 22 23 19 8 8 9 10 13 11 12 14 15 17 39 15 19 22 11 24 25 12 26 27 28 29 30 31 15 32 33 16 34 35 36 37 38 18 20 19 21 23 40 22 41 23 42 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 1 1 1 1 1 1 2 1 1 1 2 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 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 6.3981 2 2.8718 8.9962 10.7282 6.3981 7.2641 2.868 9.8622 8.9962 10.7282 9.8622 8.1301 11.5942 7.2641 12.4602 5.532 5.532 6.3981 4.6381 4.6381 3.732 3.732 9.4636 10.2607 8.7841 8.3856 10.9403 11.3388 10.2607 9.4636 7.7316 8.5287 11.9928 11.1957 12.1502 12.9972 12.7703 6.3981 4.6453 4.6453 3.1963 1.7979 0.3254 1.8221 -0.7021 0.2979 -1.2021 0.2979 0.8221 -1.2021 0.2979 -0.7021 0.7979 -1.2021 0.7979 -0.7021 0.2979 -0.7021 0.2979 0.7979 -1.2367 0.8326 0.3187 -0.7229 -1.677 -1.677 0.8805 0.1903 -1.2847 -0.5944 1.2729 1.2729 -1.677 -1.677 1.2729 1.2729 -0.239 -0.0121 0.8349 -1.8221 -1.8567 1.4526 -1.035 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 17 17 18 18 20 21 22 15 17 15 19 18 20 19 21 23 22 23 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 496 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 00000371E073B0000000000000000000000000000000000000003C4080000000000000810000001E00140000000C08C1980433C083D04000A902277277008200012502002988011864CA08603AC0DD91942188609000C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-6-nitro-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethyl-1-piperazinyl)methyl]-6-nitro-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-6-nitro-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-6-nitro-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-6-nitro-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazino)methyl]-6-nitro-1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H19N5O3/c1-2-18-5-7-19(8-6-18)10-14-16-13-4-3-11(20(22)23)9-12(13)15(21)17-14/h3-4,9H,2,5-8,10H2,1H3,(H,16,17,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YLCPSURLZQQBNQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.14878949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H19N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1CCN(CC1)CC2=NC(=O)C3=C(N2)C=CC(=C3)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1CCN(CC1)CC2=NC(=O)C3=C(N2)C=CC(=C3)[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 2021.05.07 317.14878949 23 0 0 0 0 0 0 0 1 -1