979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 11 20 12 13 21 13 6 7 8 12 14 15 9 16 10 17 11 18 11 19 13 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 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 2.866 4.5981 4.5981 2.866 2.866 2.866 2 3.732 2 3.732 2.866 3.732 3.732 2.654 2.2554 1.4631 4.269 1.4631 4.269 2.3291 4.5981 -3.155 0.845 2.845 2.845 -0.155 0.845 -0.655 -0.655 -1.655 -1.655 -2.155 1.345 2.345 1.4276 0.7373 -0.345 -0.345 -1.965 -1.965 -3.465 3.465 8 8 8 8 8 8 5 5 7 8 9 10 7 8 9 10 11 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 204 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800300E800002008802A0D2080202000020200008880146088808263282151280700024C01108980788C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-hydroxyphenyl)-2-oxo-propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-hydroxyphenyl)-2-oxopropanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-hydroxyphenyl)-2-oxopropanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-hydroxyphenyl)-2-oxidanylidene-propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-hydroxyphenyl)-2-keto-propionic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KKADPXVIOXHVKN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.042259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H8O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.15742 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1CC(=O)C(=O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1CC(=O)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 74.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.042259 13 0 0 0 0 0 0 0 1 9