5280673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 12 12 13 10 19 11 20 10 11 13 8 15 16 8 9 10 11 12 14 13 17 18 1 1 1 1 2 2 2 1 1 1 2 1 1 1 2 1 1 1 1 7 9 10 8 11 6 2 1 9 7 14 12 13 17 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 5.4641 6.3301 4.098 4.5981 2 6.3301 4.5981 5.4641 3.732 4.5981 5.4641 2.866 2.866 3.732 6.8671 6.3301 2.3291 3.176 5.4641 6.3301 -1.75 1.75 -2.116 1.75 -1.75 -0.25 -0.25 0.25 0.25 -1.25 1.25 -0.25 -1.25 0.87 0.06 -0.87 0.06 -1.7869 -2.37 2.37 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 302 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180623800000000000000000000000000000000000000000000000000000000000000001E00100800000C08A1800200080040020088022CD2C8000000002000000808018000480A04000001000050000040000891C20000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-2-amino-3-[(Z)-3-oxoprop-1-enyl]but-2-enedioic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-2-amino-3-[(Z)-3-oxoprop-1-enyl]-2-butenedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-2-amino-3-[(Z)-3-oxoprop-1-enyl]but-2-enedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-2-azanyl-3-[(Z)-3-oxidanylideneprop-1-enyl]but-2-enedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-2-amino-3-[(Z)-3-ketoprop-1-enyl]but-2-enedioic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4- InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KACPVQQHDVBVFC-OIFXTYEKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 185.032422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H7NO5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 185.13418 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(=CC(=C(C(=O)O)N)C(=O)O)C=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(=C\C(=C(/C(=O)O)\N)\C(=O)O)\C=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 118 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 185.032422 13 0 0 0 2 2 0 0 1 5