12598255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 5 15 6 13 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 15 9 16 8 9 6 13 14 7 8 10 9 11 12 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 6 5 7 8 10 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6.352 2.62 5.486 2.62 3.754 4.62 4.12 5.486 3.12 4.93 4.7026 4.0123 3.754 3.217 6.889 2 -0.306 1.426 1.194 -0.306 -0.806 -0.306 0.56 0.194 0.56 -0.843 0.7721 1.1706 -1.426 -0.496 0.004 1.426 3 6 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 0000037180623800000000000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(15N)azanyl(213C)butanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(15N)azanyl(213C)butanedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(<SUP>15</SUP>N)azanyl(2<SUP>13</SUP>C)butanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(15N)azanyl(213C)butanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(15N)azanyl(213C)butanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(15N)azanylsuccinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/i2+1,5+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CKLJMWTZIZZHCS-BFQMUAMKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 135.03789743 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H7NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 135.09 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)O)N)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([13CH](C(=O)O)[15NH2])C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 135.03789743 9 1 0 1 0 0 0 2 1 -1