6140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 9 23 9 5 18 19 5 6 13 14 9 15 7 8 10 16 11 17 12 20 12 21 22 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 3 4 9 15 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 23 4.5981 2.866 4.5981 2.866 3.732 2.866 2 3.732 3.732 2 3.732 2.866 2.654 2.2554 3.732 1.4631 4.269 5.135 4.5981 1.4631 4.269 2.866 4.5981 2.19 2.19 0.19 0.19 0.69 -0.81 -1.31 -1.31 1.69 -2.31 -2.31 -2.81 0.7726 0.0823 0.07 -1 -1 0.5 -0.43 -2.62 -2.62 -3.43 2.81 5 8 8 8 8 8 8 5 6 6 7 8 10 11 3 7 8 10 11 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 153 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C28C19804300880400200880220D208000200002000000888818000880A203280911180600024900008880798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-3-phenylpropanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-3-phenylpropanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-azanyl-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-3-phenyl-propionic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 COLNVLDHVKWLRT-QMMMGPOBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 165.078979 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H11NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 165.18914 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)CC(C(=O)O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C[C@@H](C(=O)O)N 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 2011.09.13 165.078979 12 1 1 0 0 0 0 0 1 1