123868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 4 5 6 7 8 11 12 13 14 15 16 17 18 19 20 9 21 22 10 23 24 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 17 18 19 20 21 22 23 24 7.1962 6.3301 2.866 3.732 2 2.366 3.366 4.5981 5.4641 6.3301 3.732 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 4.1996 4.9966 5.8626 5.0656 0.44 -1.06 -0.06 0.44 -0.56 0.806 -0.926 -0.06 0.44 -0.06 1.06 -0.0231 -0.87 -1.0969 1.116 1.343 0.496 -1.236 -1.463 -0.616 -0.5349 -0.5349 0.9149 0.9149 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633000000000000000000000000000000000000000000000000000000000000000001E00180000000800C180040208036200000800009008000000000000001020810800000000080000000000000210000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(trimethylammonio)amino]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(trimethylammonio)amino]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(trimethylazaniumyl)amino]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(trimethylazaniumyl)amino]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(trimethylazaniumyl)amino]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(trimethylammonio)amino]propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PVBQYTCFVWZSJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.105527694 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H14N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)NCCC(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)NCCC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.105527694 10 0 0 0 0 0 0 0 1 -1