60028518 1 2 3 4 5 6 7 8 9 10 11 12 13 23 8 8 8 8 6 6 6 6 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 5 8 9 12 9 13 7 8 10 9 11 2 1 1 1 1 2 1 2 1 1 1 1 6 8 10 7 9 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 4.269 3.403 7.7331 6.8671 2.5369 5.135 6.001 4.269 6.8671 5.135 6.001 8.27 2 -1.25 0.25 -0.25 1.25 -0.25 0.25 -0.25 -0.25 0.25 0.87 -0.87 0.06 0.06 1 6 7 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 151 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180603800000001000000000000000000000000000000000000000000000000000000001A00000C00000800808000000800000200880020D208000000000000000808000000400004000000000010000000000011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-carboxy-1-hydroperoxy-prop-2-enylidene)vanadium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-carboxy-1-hydroperoxyprop-2-enylidene)vanadium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-carboxy-1-hydroperoxyprop-2-enylidene)vanadium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-carboxy-1-hydroperoxyprop-2-enylidene)vanadium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [1-(dioxidanyl)-4-oxidanyl-4-oxidanylidene-but-2-enylidene]vanadium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-carboxy-1-hydroperoxy-prop-2-enylidene)vanadium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H4O4.V/c5-4(6)2-1-3-8-7;/h1-2,7H,(H,5,6); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SOJDOCITJQCKSZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 166.954916 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H4O4V Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 167.01 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(=CC(=[V])OO)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(=CC(=[V])OO)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 166.954916 9 0 0 0 1 0 1 0 1 -1