6992099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 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 6 6 6 7 7 5 14 15 16 5 6 8 9 10 11 7 12 13 1 2 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 2 2.866 6.3301 4.5981 5.4641 3.732 2.866 4.1996 4.9966 5.8626 5.0656 4.1306 3.3335 6.8671 6.6401 6.0201 0.7315 -0.7685 0.2315 0.2315 0.7315 0.7315 0.2315 -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 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.2 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 00000371C0623000000000000000000000000000000000000000000000000000000000000000001E00100000000800C180040008004000000800009008000000000000000000810000000000100080000000000410000000002400000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-azaniumylbutanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-ammoniobutanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-azaniumylbutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-azaniumylbutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-azaniumylbutanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-ammoniobutyrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BTCSSZJGUNDROE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 103.063328530 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H9NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 103.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)[O-])C[NH3+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)[O-])C[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 2021.05.07 103.063328530 7 0 0 0 0 0 0 0 1 -1