63339 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 8 8 8 8 7 7 7 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 7 1 1 1 2 3 4 5 5 5 6 6 7 8 8 9 10 10 10 12 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 23 23 23 13 23 11 7 7 8 9 11 9 12 19 13 14 16 11 12 15 18 17 20 24 21 25 27 28 29 19 26 22 30 20 31 22 32 33 34 35 36 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 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 5.5321 4.666 9.8622 8.9962 5.5321 4.666 8.9962 6.3981 5.5321 3.8 4.666 3.8 6.3981 7.2641 2.9061 6.3981 7.2641 2.9061 8.1301 8.1301 2 2 5.5321 7.2641 2.9132 7.2641 6.7081 6.935 6.0881 2.9132 8.6671 1.4643 1.4643 4.9121 5.5321 6.1521 -1.2673 -0.7673 -0.7673 -2.2673 0.7327 2.2327 -1.2673 0.2327 1.7327 0.7327 0.2327 1.7327 -0.7673 0.7327 0.198 2.2327 -1.2673 2.2673 -0.7673 0.2327 0.7119 1.7535 -2.2673 1.3527 -0.422 -1.8873 1.6957 2.5427 2.7696 2.8873 0.5427 0.3998 2.0656 -2.2673 -2.8873 -2.2673 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 10 10 10 12 13 14 15 17 18 19 21 9 11 9 12 13 14 11 12 15 18 17 20 21 19 22 20 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 516 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3800000000000000000000000000000000000000306080000000000000814000001E00040000000C0C81980233C683104400A90227727700820801252200298801176CCA0E263AC4FD9B8531A866C419D8E9C798D8018E00008002000210000001000400042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methoxy-4-nitro-phenyl)-2-methyl-quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methoxy-4-nitrophenyl)-2-methyl-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methoxy-4-nitrophenyl)-2-methylquinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methoxy-4-nitrophenyl)-2-methylquinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methoxy-4-nitro-phenyl)-2-methyl-quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-methoxy-4-nitro-phenyl)-2-methyl-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13N3O4/c1-10-17-13-6-4-3-5-12(13)16(20)18(10)14-8-7-11(19(21)22)9-15(14)23-2/h3-9H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RZHHDMJWDYJXAW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.09060590 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC=C2C(=O)N1C3=C(C=C(C=C3)[N+](=O)[O-])OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC=C2C(=O)N1C3=C(C=C(C=C3)[N+](=O)[O-])OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.09060590 23 0 0 0 0 0 0 0 1 -1