12998164 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 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 13 27 13 9 10 8 23 24 6 7 9 16 8 17 18 10 11 13 19 20 12 14 21 15 22 15 25 26 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 5 6 7 9 16 3 1 8 4 6 13 19 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 27 7.2566 5.6103 4.6783 6.6353 4.6783 4.9889 3.732 5.9674 5.2619 3.732 2.866 2.866 6.2781 2 2 5.2908 4.9684 4.3751 5.7748 5.8819 2.866 2.866 7.242 6.4427 1.4631 1.4631 7.4492 1.7644 2.3025 -2.1585 -0.1366 -0.549 0.4015 -0.8538 0.6077 -1.3538 -1.8538 -0.3538 -2.3538 1.5582 -0.8538 -1.8538 -0.4528 1.0211 0.4888 0.0184 -1.3538 0.2662 -2.9738 -0.0087 -0.7259 -0.5438 -2.1638 2.3538 3 8 8 3 8 8 8 8 5 7 7 8 10 11 12 14 6 10 11 4 12 14 15 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 278 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000000000000000000000000000000100000000300000000000000040010000001E00100800000D28C1980430C882400200A80234F34C00820000200200088881B064880A203280919180600064900008C80798C8F08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(3H-indol-3-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(3H-indol-3-yl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(3<I>H</I>-indol-3-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(3H-indol-3-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-3-(3H-indol-3-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(3H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6-7,9H,5,12H2,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RDTOURARQPNLFK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.089877630 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H12N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(C=N2)CC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(C=N2)CC(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.089877630 15 2 0 2 0 0 0 0 1 -1