20836088 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 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 1 2 -1 6 1 1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 6 31 6 19 21 32 21 9 26 8 10 27 15 11 12 13 14 13 22 14 23 24 25 16 18 17 28 19 21 20 29 20 30 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 8 -1 7 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 32 10.6603 10.2942 2 4.5981 2.866 9.7942 6.3301 5.4641 8.9282 7.1962 8.9282 8.0622 8.0622 7.1962 4.5981 4.5981 3.732 3.732 2.866 2.866 3.732 9.4651 8.0622 8.0622 6.6592 9.4842 6.3301 5.135 3.732 2.3291 10.6603 4.5981 -2.75 -1.384 1.25 2.75 2.75 -2.25 -0.25 -0.75 -1.75 -0.75 -0.75 -2.25 -0.25 -1.75 -0.25 0.75 1.25 -0.75 0.75 -0.25 2.25 -0.44 -2.87 0.37 -2.06 -2.7869 0.37 1.06 -1.37 -0.56 -3.37 3.37 8 8 8 8 8 8 9 9 10 10 11 12 11 12 13 14 13 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 518 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733800000000000000000000000000000000000000304000000000000000010000001E001C0800000C0C81900030C880724200A803A4F248009204002002003888011064DA08243688919180700064B80008D9871000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2Z)-2-(3-carboxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)hydrazino]-N-hydroxy-benzeneamine oxide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2Z)-2-(3-carboxy-4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]-N-hydroxybenzeneamine oxide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2<I>Z</I>)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-<I>N</I>-hydroxybenzeneamine oxide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-N-hydroxybenzeneamine oxide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2Z)-2-(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)hydrazinyl]-N-oxidanyl-benzeneamine oxide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(N'Z)-N'-(3-carboxy-4-keto-cyclohexa-2,5-dien-1-ylidene)hydrazino]-N-hydroxy-benzeneamine oxide 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/h1-7,14,16,20H,(H,18,19)/b15-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PLMHSFAZJJWQFE-DHDCSXOGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.06987046 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H11N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.24 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)[NH+](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)[NH+](O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.06987046 21 0 0 0 1 1 0 0 1 -1