1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 5 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14 7 13 12 12 13 6 8 9 10 7 15 16 11 17 18 19 20 21 22 23 24 25 26 12 27 28 14 29 30 31 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 11 17 3 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 25 26 27 28 29 30 31 2.866 2.866 2 3.732 5.4641 4.5981 3.732 6.3301 5.9641 4.9641 3.732 2.866 2.866 2 4.9966 4.1996 3.732 6.0201 6.8671 6.6401 6.501 6.2741 5.4272 4.4272 4.6541 5.501 3.9441 4.3426 2.31 1.4631 1.69 0.75 -2.25 -0.75 2.25 0.25 0.75 0.25 -0.25 1.116 -0.616 -0.75 -1.25 1.75 2.25 1.225 1.225 0.87 -0.7869 -0.56 0.2869 0.806 1.653 1.426 -0.306 -1.153 -0.926 -1.3326 -0.6423 2.7869 2.56 1.7131 3 7 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 214 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0723800000000000000000000000000000000000000000000000000000000000000001E00000000000814E180060208030004000800009008000000000000000000010800000200140080000700000520001000002400000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-acetoxy-4-(trimethylammonio)butanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-acetyloxy-4-(trimethylammonio)butanoate IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-acetyloxy-4-(trimethylazaniumyl)butanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-acetyloxy-4-(trimethylazaniumyl)butanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-acetoxy-4-(trimethylammonio)butyrate InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RDHQFKQIGNGIED-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 203.115758 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H17NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 203.23558 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 66.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 203.115758 14 1 0 1 0 0 0 0 1 1