2284 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 11 26 11 8 22 23 6 7 8 15 9 10 11 16 17 18 19 12 20 13 21 14 24 14 25 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 5 6 7 8 15 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 4.269 6.001 4.269 2.5369 4.269 4.269 5.135 3.403 3.403 5.135 5.135 3.403 5.135 4.269 4.8059 5.3471 5.7456 3.8015 3.0044 2.866 5.672 2 2.5369 2.866 5.672 6.001 -3.31 2.69 2.69 0.69 0.69 -0.31 1.19 1.19 -0.81 -0.81 2.19 -1.81 -1.81 -2.31 0.38 0.6074 1.2977 1.665 1.665 -0.5 -0.5 1 0.07 -2.12 -2.12 3.31 3 8 8 8 8 8 8 5 6 6 9 10 12 13 7 9 10 12 13 14 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 191 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 00000371C0723000040000000000000000000000000000000000300000000000000000010000001E02100800000D02C19824300880400200880220D20800020000200500088881000288082032819311806000249000088807BCC8E08E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-3-(4-chlorophenyl)butanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-3-(4-chlorophenyl)butanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-3-(4-chlorophenyl)butanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-azanyl-3-(4-chlorophenyl)butanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-3-(4-chlorophenyl)butyric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KPYSYYIEGFHWSV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 213.055656 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H12ClNO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 213.66078 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C(CC(=O)O)CN)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C(CC(=O)O)CN)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 63.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 213.055656 14 1 0 1 0 0 0 0 1 1