10889942 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 9 6 9 19 5 7 14 28 29 8 9 7 10 13 11 12 17 20 15 21 16 22 18 23 15 16 24 25 18 26 27 2 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 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 6.3981 4.666 4.666 8.9962 5.5321 3.8 3.8 6.3981 5.5321 2.9061 6.3981 7.2641 2.9061 8.1301 7.2641 8.1301 2 2 4.666 2.9132 5.8612 7.2641 2.9132 7.2641 8.6671 1.4643 1.4643 8.9962 9.5331 -1.75 -1.75 0.25 1.75 -0.25 -1.25 -0.25 0.25 -1.25 -1.7847 1.25 -0.25 0.2847 1.25 1.75 0.25 -1.2708 -0.2292 -2.37 -2.4046 1.56 -0.87 0.9046 2.37 -0.06 -1.5829 0.0829 2.37 1.44 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 6 6 7 8 8 10 11 12 13 14 14 17 6 9 5 7 9 7 10 13 11 12 17 15 16 18 15 16 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 358 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0732000000000000000000000000000000000000000306080000000000000814000001E00100000000C0881980030C082C00000A803257254008200002102000888012074980860B2C09591942008609400C8C8071888808E08000000000000201000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-1H-quinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-aminophenyl)-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11N3O/c15-10-7-5-9(6-8-10)13-14(18)17-12-4-2-1-3-11(12)16-13/h1-8H,15H2,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VYQWPGFZVIDNBQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.090211983 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H11N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)NC(=O)C(=N2)C3=CC=C(C=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)NC(=O)C(=N2)C3=CC=C(C=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.090211983 18 0 0 0 0 0 0 0 1 -1