9060 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 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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 245 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073300000000000000000000000000000016000000030000000000000005801F000001E00100800000C28C19E043CC8F2C99200A80334F74C0082802031022008D9A1B864980A20F2C09191846008649000C8C80798D9F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-azanyl-3-(1H-indol-3-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QIVBCDIJIAJPQS-SECBINFHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.089877630 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H12N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.089877630 15 1 1 0 0 0 0 0 1 -1