44552618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 9 13 1 -1 3 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 6 20 21 22 5 6 10 11 7 8 12 9 13 14 15 16 17 18 19 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 4 9 13 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 5.135 4.269 2.5369 3.403 4.269 3.403 4.269 5.135 4.269 2.7924 3.1909 4.269 3.403 3.649 4.269 4.889 5.445 5.672 4.825 2 2.2269 2.8469 0.5 2 1 -0.5 -1 0.5 -2 -0.5 1 -0.3923 -1.0826 -0.38 1.12 -2 -2.62 -2 -1.0369 -0.19 0.0369 1.31 0.4631 1.5369 3 6 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000000000000000000000000000000000000000000000000000000000000000001E00100000000D28C180040208004000000800009008000000000000000000818000000200120080000000000410000000008800000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azaniumyl-4-methyl-(113C)pentanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ammonio-4-methyl(113C)pentanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azaniumyl-4-methyl(1<SUP>13</SUP>C)pentanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azaniumyl-4-methyl(113C)pentanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azaniumyl-4-methyl-(113C)pentanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ammonio-4-methyl-valerate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/i6+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ROHFNLRQFUQHCH-PTQBSOBMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 132.097983493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H13NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 132.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C(=O)[O-])[NH3+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC([13C](=O)[O-])[NH3+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 67.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 132.097983493 9 1 0 1 0 0 0 1 1 -1