68227046 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 28 29 8 8 8 7 7 6 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 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 12 13 13 14 16 16 17 14 28 15 29 15 6 7 19 10 12 11 15 18 9 12 9 10 13 20 14 21 22 23 24 16 25 17 17 26 27 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 6 4 11 15 18 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 26 27 28 29 2.9176 8.9962 8.1301 6.3981 4.666 7.2641 5.5321 3.8 4.666 3.8 7.2641 5.5321 2.9061 2.9061 8.1301 2 2 6.7272 6.3981 4.666 6.6441 7.2641 7.8841 6.069 2.9132 1.4643 1.4643 2.3843 9.5331 -1.8592 0.6754 2.1754 1.1754 -0.8246 0.6754 0.6754 0.6754 1.1754 -0.3246 -0.3246 -0.3246 1.21 -0.8593 1.1754 0.6962 -0.3454 0.3654 1.7954 1.7954 -0.3246 -0.9446 -0.3246 -0.6346 1.83 1.0083 -0.6575 -2.1754 0.9854 8 8 6 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 8 8 10 13 14 16 10 12 4 9 12 9 10 13 14 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 285 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07330000000000000000000000000000000000000003C4000000000000000B1F000001E00100800000C2CC19E043ECEF2C81200A80334F74C0482802031722008D8A1AF7C980A66E2D291B394700864D011D8D80790D0B30E00000100000210000000020000042000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[(8-hydroxy-3-quinolyl)amino]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[(8-hydroxy-3-quinolinyl)amino]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-[(8-hydroxyquinolin-3-yl)amino]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[(8-hydroxyquinolin-3-yl)amino]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[(8-oxidanylquinolin-3-yl)amino]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[(8-hydroxy-3-quinolyl)amino]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12N2O3/c1-7(12(16)17)14-9-5-8-3-2-4-10(15)11(8)13-6-9/h2-7,14-15H,1H3,(H,16,17)/t7-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZHHYPVXAUWADPW-ZETCQYMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.08479225 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)O)NC1=CN=C2C(=C1)C=CC=C2O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C(=O)O)NC1=CN=C2C(=C1)C=CC=C2O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.08479225 17 1 1 0 0 0 0 0 1 -1