60432607 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 5 -1 10 1 11 1 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 16 17 19 19 20 20 21 22 22 23 24 25 25 26 26 27 27 28 15 18 10 10 11 11 12 15 17 16 17 18 22 36 21 24 13 29 30 18 31 32 15 16 19 20 33 21 34 23 35 23 24 25 37 26 27 38 28 39 28 40 41 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 31 32 33 34 35 36 37 38 39 40 41 6.3981 9.8622 2 2.8718 13.3263 11.5942 7.2641 6.3981 10.7282 2.868 12.4602 8.1301 8.9962 5.532 6.3981 5.532 7.2641 9.8622 4.6381 4.6381 3.732 11.5942 3.732 12.4602 11.5942 13.3263 12.4602 13.3263 7.7316 8.5287 9.3947 8.5976 7.801 4.6453 4.6453 10.7282 3.1963 11.0573 13.8632 12.4602 13.8632 -1.2673 -1.2673 0.2052 -1.2915 1.7327 1.7327 0.2327 1.7327 0.2327 -0.2915 1.2327 -0.2673 0.2327 0.2327 -0.2673 1.2327 1.2327 -0.2673 -0.302 1.7673 0.2119 -0.2673 1.2535 0.2327 -1.2673 -0.2673 -1.7673 -1.2673 -0.7423 -0.7423 0.7076 0.7076 1.5427 -0.922 2.3873 0.8527 1.5656 -1.5773 0.0427 -2.3873 -1.5773 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 14 14 14 16 19 20 21 22 22 24 25 26 27 15 17 16 17 15 16 19 20 21 23 23 24 25 26 27 28 28 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 672 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07BB800000000000000000000000000000000000000306080000000000000814000001E00140000000C08C1980431C083D04000A902255377008200012502002988010874CA08603AC0DD91942188609680C8C9C71C88008E00008040000200200001008000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-nitro-4-oxo-quinazolin-3-yl)-N-(2-nitrophenyl)propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-nitro-4-oxo-3-quinazolinyl)-N-(2-nitrophenyl)propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-nitro-4-oxoquinazolin-3-yl)-<I>N</I>-(2-nitrophenyl)propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-nitro-4-oxoquinazolin-3-yl)-N-(2-nitrophenyl)propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-nitro-4-oxidanylidene-quinazolin-3-yl)-N-(2-nitrophenyl)propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-keto-6-nitro-quinazolin-3-yl)-N-(2-nitrophenyl)propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H13N5O6/c23-16(19-14-3-1-2-4-15(14)22(27)28)7-8-20-10-18-13-6-5-11(21(25)26)9-12(13)17(20)24/h1-6,9-10H,7-8H2,(H,19,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NHQUWRLLCXWSJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.08658315 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H13N5O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)NC(=O)CCN2C=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)NC(=O)CCN2C=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 153 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.08658315 28 0 0 0 0 0 0 0 1 -1