10778216 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 8 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 2 -1 6 1 1 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 11 6 6 7 11 21 8 9 14 8 13 12 10 11 16 17 14 22 15 23 15 24 18 25 19 26 20 27 20 28 29 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 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 8.1301 2 2.8718 6.3981 6.3981 2.868 5.532 5.532 7.2641 8.1301 7.2641 4.6381 4.6381 3.732 3.732 8.9962 8.1301 9.8622 8.9962 9.8622 6.3981 4.6453 4.6453 3.1963 8.9962 7.5932 10.3991 8.9962 10.3991 -1.44 0.0875 1.5841 -1.44 0.56 0.5841 -0.94 0.06 0.06 0.56 -0.94 0.5947 -1.4747 0.0808 -0.9608 0.06 1.56 0.56 2.06 1.56 -2.06 1.2146 -2.0946 -1.2729 -0.56 1.87 0.25 2.68 1.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 9 10 10 12 13 14 16 17 18 19 7 11 8 9 8 13 12 11 16 17 14 15 15 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733000000000000000000000000000000000000000306080000000000000814000001E00140000000C0881980030C082D04000A9032572570082000021020028880120749A0860B2C0D5D1942008609400C8C8071888808E00008000040000200001000008000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-nitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-nitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-nitro-3-phenyl-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-nitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-nitro-3-phenyl-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-nitro-3-phenyl-1H-quinoxalin-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H9N3O3/c18-14-13(9-4-2-1-3-5-9)15-12-8-10(17(19)20)6-7-11(12)16-14/h1-8H,(H,16,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JCBFGRDPKYHEQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.06439116 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H9N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)[N+](=O)[O-])NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)[N+](=O)[O-])NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.06439116 20 0 0 0 0 0 0 0 1 -1