53558301 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 8 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 1 1 2 2 2 3 3 4 4 5 6 6 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 7 4 7 13 5 6 5 8 10 7 11 9 20 12 14 12 21 15 16 22 23 24 25 26 27 28 17 29 18 30 19 31 19 32 33 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 7.2622 5.5301 5.5301 4.6641 4.6641 6.3961 6.3961 3.7702 2.8641 3.7702 7.2622 2.8641 5.5301 2 7.2622 8.1282 8.1282 8.9942 8.9942 3.7773 3.7773 2.3284 4.9101 5.5301 6.1501 1.6879 1.4643 2.3121 6.7252 8.1282 8.1282 9.5312 9.5312 -1.25 -1.25 0.75 -0.75 0.25 0.25 -0.75 -1.2847 -0.7708 0.7847 0.75 0.2708 -2.25 -1.2741 1.75 0.25 2.25 0.75 1.75 -1.9046 1.4046 0.5829 -2.25 -2.87 -2.25 -0.7384 -1.5862 -1.8099 2.06 -0.37 2.87 0.44 2.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 6 8 9 10 11 11 15 16 17 18 4 7 5 6 5 8 10 7 9 12 12 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 384 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B2000000000000000000000000000000000000000306080000000000000814000001E00000000000C0881980432C083000000A803257254008200002102000888012874980860B2C09591942008608600C8C8071888808E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,7-dimethyl-3-phenyl-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,7-dimethyl-3-phenyl-2-quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,7-dimethyl-3-phenylquinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,7-dimethyl-3-phenylquinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,7-dimethyl-3-phenyl-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,7-dimethyl-3-phenyl-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14N2O/c1-11-8-9-13-14(10-11)18(2)16(19)15(17-13)12-6-4-3-5-7-12/h3-10H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KINHIALPKLOZMD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.110613074 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(C(=O)N2C)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(C(=O)N2C)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.110613074 19 0 0 0 0 0 0 0 1 -1