10805 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 8 8 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 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 5 20 10 13 8 21 11 22 6 8 14 7 9 10 15 16 17 12 18 11 12 19 23 24 25 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 5 1 6 8 14 3 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 3.732 2.866 5.4641 4.5981 4.5981 4.5981 3.732 5.4641 5.4641 3.732 4.5981 5.4641 2 4.5981 3.1951 5.6762 6.0747 6.001 6.001 3.732 6.001 5.135 2.31 1.4631 1.69 1.75 -1.75 2.75 -2.75 1.25 0.25 -0.25 1.75 -0.25 -1.25 -1.75 -1.25 -1.25 2.1 0.06 1.1674 1.8577 0.06 -1.56 2.37 3.06 -3.06 -0.7131 -0.94 -1.7869 3 8 8 8 8 8 8 5 6 6 7 9 10 11 14 7 9 10 12 11 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 151 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 3 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A098023206800006008002204200000208002020000888000688880D362286311A80702324C0110BB807C0E0BC0E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-hydroxy-3-methoxy-phenyl)ethane-1,2-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3-methoxy-4-oxidanyl-phenyl)ethane-1,2-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-hydroxy-3-methoxy-phenyl)ethane-1,2-diol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FBWPWWWZWKPJFL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.073559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H12O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.18918 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=CC(=C1)C(CO)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=CC(=C1)C(CO)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 69.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.073559 13 1 0 1 0 0 0 0 1 3