8897 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 15 9 16 8 9 6 7 14 8 10 11 9 12 13 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.5369 7.7331 3.403 6.8671 5.135 4.269 6.001 3.403 6.8671 4.6675 3.8705 6.3996 5.6025 5.135 2 8.27 0.75 0.75 -0.75 -0.75 0.25 0.75 0.75 0.25 0.25 1.225 1.225 1.225 1.225 -0.37 0.44 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180623800000000000000000000000000000000000000000000000000000000000000001E00100800000000C18004000802C002000800009008000000000000000000808800000200000000200000000000009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(carboxymethylamino)acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(carboxymethylamino)acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(carboxymethylamino)acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(carboxymethylamino)acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxy-2-oxoethylamino)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(carboxymethylamino)acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NBZBKCUXIYYUSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 133.03750770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H7NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 133.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)NCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)NCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 133.03750770 9 0 0 0 0 0 0 0 1 1