517030 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 1 -1 3 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 7 20 21 22 5 6 10 11 7 12 13 8 14 15 16 17 9 18 19 1 2 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 8.5991 7.7331 2.5369 5.135 4.269 6.001 3.403 6.8671 7.7331 5.5335 4.7365 3.8705 4.6675 5.6025 6.3996 3.8015 3.0044 7.2656 6.4685 2 2.2269 2.8469 0.7315 -0.7685 0.2315 0.7315 0.2315 0.2315 0.7315 0.7315 0.2315 1.2065 1.2065 -0.2434 -0.2434 -0.2434 -0.2434 1.2065 1.2065 1.2065 1.2065 -0.0785 0.7685 -0.3054 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 77.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0623000000000000000000000000000000000000000000000000000000000000000001E00100000000800C180040008004000000800009008000000000000000000810000000000120080000000000410000000019848000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 6-azaniumylhexanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6-ammoniohexanoate IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 6-azaniumylhexanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6-azaniumylhexanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 6-ammoniohexanoate InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SLXKOJJOQWFEFD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 131.094629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H13NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 131.17292 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCC(=O)[O-])CC[NH3+] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCC(=O)[O-])CC[NH3+] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 67.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 131.094629 9 0 0 0 0 0 0 0 1 1