996 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 2 13 3 4 5 8 6 9 7 10 7 11 12 1 1 2 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 2.866 2.866 2 3.732 2 3.732 2.866 1.4631 4.269 1.4631 4.269 2.866 3.403 1.345 0.345 -0.155 -0.155 -1.155 -1.155 -1.655 0.155 0.155 -1.465 -1.465 -2.275 1.655 8 8 8 8 8 8 2 2 3 4 5 6 3 4 5 6 7 7 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 46.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 0000037180602000000000000000000000000000000000000000300000000000000000010000001A0000080000080480900030068000020080002042000002000020200008880006088808262282111280700024C0110898078040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 phenol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 phenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 phenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 phenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 phenol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ISWSIDIOOBJBQZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 94.041865 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H6O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 94.11124 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 20.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 94.041865 7 0 0 0 0 0 0 0 1 2