5284344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 4 -1 6 1 1 1 2 2 3 4 5 5 5 6 6 8 8 8 9 9 11 12 9 11 10 18 10 11 8 16 17 7 12 9 10 13 14 15 12 19 1 1 1 1 2 1 1 1 1 3 1 1 1 1 1 1 2 1 8 5 9 10 13 1 1 11 1 4 12 19 6 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 3.403 6.001 5.135 4.269 3.403 2.5369 2.5369 4.269 4.269 5.135 3.403 2.5369 4.269 4.481 4.8796 2.866 3.403 6.538 2 0.25 1.75 3.25 -1.25 2.25 -2.25 -3.25 1.75 0.75 2.25 -0.75 -1.25 2.37 0.1674 0.8577 1.94 2.87 2.06 -0.94 6 8 5 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180633800000000000000000000000000000000000000000000000000000000000000001E00180800000828E180060008004006008800009648000008000000000000818000001200040000000140000130000400000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-[(2S)-2-amino-2-carboxy-ethoxy]-2-diazonio-ethenolate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-[(2S)-2-amino-2-carboxyethoxy]-2-diazonioethenolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-1-[(2<I>S</I>)-2-amino-2-carboxyethoxy]-2-diazonioethenolate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-[(2S)-2-amino-2-carboxyethoxy]-2-diazonioethenolate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propoxy]-2-diazonio-ethenolate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-[(2S)-2-amino-2-carboxy-ethoxy]-2-diazonio-ethenolate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H-,9,10,11)/b4-1+/t3-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AGNGYMCLFWQVGX-AGFFZDDWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 173.04365571 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H7N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 173.13 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)O)N)OC(=C[N+]#N)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@@H](C(=O)O)N)O/C(=C/[N+]#N)/[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 173.04365571 12 1 1 0 1 1 0 0 1 -1