70701347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 5 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 16 9 17 8 9 6 13 14 15 7 8 10 9 11 12 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 6 5 7 8 10 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 5.135 4.269 4.269 5.135 2.5369 3.403 3.403 4.269 4.269 3.403 2.7924 3.1909 2 2.2269 2.8469 5.672 4.8059 0.655 -1.845 2.155 -0.345 1.155 0.655 -0.345 1.155 -0.845 1.275 -0.2373 -0.9276 1.465 0.6181 1.6919 0.965 -2.155 6 6 5 1 Compound Canonicalized 5 2012.11.26 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 4 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 00000371C0623800000000000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-1,2-dicarboxyethyl]ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-1,2-dicarboxyethyl]ammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1<I>S</I>)-1,2-dicarboxyethyl]azanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-1,2-dicarboxyethyl]azanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-1,2-dicarboxyethyl]ammonium 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)/p+1/t2-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CKLJMWTZIZZHCS-REOHCLBHSA-O 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 2021.05.07 134.04533274 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H8NO4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 134.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)O)[NH3+])C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@@H](C(=O)O)[NH3+])C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 134.04533274 9 1 1 0 0 0 0 0 1 -1