12209740 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 27 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 4 15 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 13 27 13 9 10 20 8 24 25 6 7 10 8 16 17 9 11 13 18 12 19 14 21 15 22 15 23 26 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 8 4 13 6 18 2 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 27 7.2566 5.6103 4.6783 6.6353 4.6783 4.9889 3.732 5.9674 3.732 5.2619 2.866 2.866 6.2781 2 2 4.9684 4.3751 5.7748 5.8819 4.8709 2.866 2.866 1.4631 7.242 6.4427 1.4631 7.4492 1.9615 2.4996 -1.9615 0.0604 -0.352 0.5985 -0.6567 0.8047 -1.6567 -1.1567 -0.1567 -2.1567 1.7552 -0.6567 -1.6567 1.2182 0.6859 0.2154 -1.1567 -2.5508 0.4633 -2.7767 -0.3467 0.1883 -0.5289 -1.9667 2.5508 8 8 8 8 8 8 6 8 8 8 8 3 3 5 5 7 7 8 9 11 12 14 9 10 7 10 9 11 4 12 14 15 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 245 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 3 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 00000371C073300000000000000000000000000000016000000030000000000000005801F000001E00100800000C28C19E043CC8F2C99200A80334F74C0082802031022008D9A1B864980A20F2C09191846008649000C8C80798D9F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-azanyl-3-(1H-indol-3-yl)propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-azanyl-3-(1H-indol-3-yl)propanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-azanyl-3-(1H-indol-3-yl)propanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-azanyl-3-(1H-indol-3-yl)propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-azanyl-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1/i12+1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QIVBCDIJIAJPQS-BAXMARNUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 205.086913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H12N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 205.218589 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)[15NH2] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 79.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 205.086913 15 1 1 0 0 0 0 1 1 1