11077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 -1 5 1 1 1 2 3 3 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 8 9 5 14 24 17 6 7 8 10 9 11 12 13 15 18 16 19 14 20 17 21 15 22 17 23 1 1 1 1 1 2 1 2 2 1 1 1 1 2 2 1 2 1 2 1 1 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 5.5301 5.5301 9.0602 2 5.5301 6.3961 4.6641 6.3961 4.6641 7.2901 3.7702 7.2901 3.7702 8.1962 8.1962 2.8641 2.8641 7.2829 3.7773 7.2829 3.7773 8.7319 2.3284 9.5984 -1.4827 1.5173 -1.5068 -1.5068 0.5173 0.0173 0.0173 -0.9827 -0.9827 0.552 0.552 -1.5173 -1.5173 -1.0035 0.0381 0.0381 -1.0035 1.172 1.172 -2.1373 -2.1373 0.3502 0.3502 -1.1989 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 8 9 10 11 12 13 14 16 8 9 6 7 8 10 11 12 13 15 16 14 17 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180723800000000000000000000000000000000000000304080000000000000810000001E0004080000080C81900030C682100600A801A4724404820800202200288800176CDA0E272286B19B837820E5C05508F987B0600C0000400008000010000080001000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-10-oxido-phenoxazin-10-ium-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-10-oxido-3-phenoxazin-10-iumone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-10-oxidophenoxazin-10-ium-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-10-oxidophenoxazin-10-ium-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-oxidanidyl-7-oxidanyl-phenoxazin-10-ium-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-10-oxido-phenoxazin-10-ium-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PLXBWHJQWKZRKG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.03750770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H7NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.03750770 17 0 0 0 0 0 0 0 1 -1