20836089 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 4 -1 1 1 2 2 3 4 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 8 30 8 31 19 21 21 7 9 26 15 10 11 12 13 14 13 22 14 23 24 25 16 18 17 27 19 21 20 28 20 29 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 7 -1 6 15 18 16 2 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 9.7942 10.6603 2 4.5981 2.866 6.3301 5.4641 9.7942 7.1962 8.9282 8.0622 7.1962 8.9282 8.0622 4.5981 4.5981 3.732 3.732 2.866 2.866 3.732 8.0622 6.6592 9.4651 8.0622 6.3301 5.135 3.732 2.3291 10.3312 11.1972 -2.845 -1.345 1.655 3.155 3.155 0.155 -0.345 -1.845 -0.345 -1.345 0.155 -1.345 -0.345 -1.845 0.155 1.155 1.655 -0.345 1.155 0.155 2.655 0.775 -1.655 -0.035 -2.465 0.775 1.465 -0.965 -0.155 -3.155 -1.655 8 8 8 8 8 8 9 9 10 10 11 12 11 12 13 14 13 14 -1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733800000000000000000000000000000000000000304000000000000000010000001E001C0800000C0C81900030C880724000A803A4F248009204002002003888011064D808243688919180300064B80008C9871000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-3-[[4-(dihydroxyamino)phenyl]hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-3-[[4-(dihydroxyamino)phenyl]hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienecarboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>Z</I>)-3-[[4-(dihydroxyamino)phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-3-[[4-(dihydroxyamino)phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-3-[[4-[bis(oxidanyl)amino]phenyl]hydrazinylidene]-6-oxidanylidene-cyclohexa-1,4-diene-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-3-[[4-(dihydroxyamino)phenyl]hydrazono]-6-keto-cyclohexa-1,4-diene-1-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H11N3O5/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,14,20-21H,(H,18,19)/p-1/b15-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IKDOYCUFDWGMBS-DHDCSXOGSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.06204543 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H10N3O5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1NN=C2C=CC(=O)C(=C2)C(=O)[O-])N(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1N/N=C\2/C=CC(=O)C(=C2)C(=O)[O-])N(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.06204543 21 0 0 0 1 1 0 0 1 -1