289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 3 13 4 14 4 5 6 7 9 8 10 8 11 12 1 1 1 1 1 2 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 4.269 2.5369 4.269 3.403 5.135 3.403 5.135 4.269 5.672 2.866 5.672 4.269 4.8059 2 1.345 0.345 0.345 -0.155 -0.155 -1.155 -1.155 -1.655 0.155 -1.465 -1.465 -2.275 1.655 0.035 8 8 8 8 8 8 3 3 4 5 6 7 4 5 6 7 8 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 62.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180603000000000000000000000000000000000000000300000000000000000010000001A0000080000080480900030068000020080002042000002000020200008880006888809262282111280700124C0110998078040000000000000000040000000000000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 benzene-1,2-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 benzene-1,2-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 benzene-1,2-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 benzene-1,2-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 pyrocatechol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 YCIMNLLNPGFGHC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 110.036779 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H6O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 110.11064 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 110.036779 8 0 0 0 0 0 0 0 1 6