3744 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 8 8 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 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 14 25 14 7 8 20 5 6 8 7 10 9 15 16 11 17 14 18 19 12 21 13 22 13 23 24 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 24 25 7.2566 5.6103 4.6783 4.6783 3.732 4.9889 3.732 5.2619 5.9674 2.866 2.866 2 2 6.2781 4.9684 4.3751 5.8819 5.988 6.5812 4.8709 2.866 2.866 1.4631 1.4631 7.4492 1.9615 2.4996 -1.9615 -0.352 -0.6567 0.5985 -1.6567 -1.1567 0.8047 -0.1567 -2.1567 -0.6567 -1.6567 1.7552 1.2182 0.6859 -1.1567 0.1851 0.7174 -2.5508 0.4633 -2.7767 -0.3467 -1.9667 2.5508 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 7 10 11 12 7 8 5 8 7 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 217 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C072300000000000000000000000000000016000000030000000000000005801F000001E00100800000C08C19E043CC8F2C99200A80334F74C0082802031022008D9A13864980820F2C09191846008649000C8C80798D9F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1H-indol-3-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1H-indol-3-yl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 3-(1H-indol-3-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1H-indol-3-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GOLXRNDWAUTYKT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 189.078978594 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H11NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 189.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 189.078978594 14 0 0 0 0 0 0 0 1 -1