873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 7 21 12 22 12 5 6 13 14 7 8 12 15 16 9 10 17 11 18 11 19 20 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 2.5369 6.001 4.269 4.269 4.269 5.135 3.403 5.135 3.403 5.135 4.269 5.135 4.0569 3.6584 5.3471 5.7456 5.672 2.866 5.672 4.269 2 6.001 -0.81 2.19 2.19 0.19 -0.81 0.69 -1.31 -1.31 -2.31 -2.31 -2.81 1.69 0.7726 0.0823 0.1074 0.7977 -1 -2.62 -2.62 -3.43 -1.12 2.81 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 2011.09.13 156 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 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 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800300E80000200880220D2080002000020200008880106088808263282111280700024C01108980788ECA4CE00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-hydroxyphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-hydroxyphenyl)propanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-hydroxyphenyl)propanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-hydroxyphenyl)propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-hydroxyphenyl)propionic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 CJBDUOMQLFKVQC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 166.062994 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H10O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 166.1739 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)CCC(=O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)CCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 57.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 166.062994 12 0 0 0 0 0 0 0 1 3