1738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 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 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 13 13 13 8 13 10 22 12 23 12 6 7 9 12 14 15 8 16 10 11 17 11 18 19 20 21 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 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 22 23 4.269 2.5369 6.8671 5.135 5.135 6.001 5.135 4.269 4.269 3.403 3.403 6.001 5.135 6.6116 6.2131 5.672 4.269 2.866 5.445 5.672 4.825 2 6.8671 2.31 1.31 -2.19 -2.19 -0.19 -0.69 0.81 1.31 -0.69 0.81 -0.19 -1.69 2.81 -0.7977 -0.1074 1.12 -1.31 -0.5 2.2731 3.12 3.3469 1 -2.81 8 8 8 8 8 8 5 5 7 8 9 10 7 9 8 10 11 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 181 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E80000600880220D208000208002020000888010688880D263286351A80702324C0110BB80788ECBCCE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(4-hydroxy-3-methoxy-phenyl)acetic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(4-hydroxy-3-methoxyphenyl)acetic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(4-hydroxy-3-methoxyphenyl)acetic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 homovanillic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QRMZSPFSDQBLIX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.057909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H10O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.1733 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=CC(=C1)CC(=O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=CC(=C1)CC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 66.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.057909 13 0 0 0 0 0 0 0 1 3