2879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 8 8 8 7 16 3 4 8 5 9 6 10 7 11 7 12 13 14 15 1 1 2 1 1 1 1 2 1 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 2.866 2.866 3.732 2 3.732 2 2.866 2.866 4.269 1.4631 4.269 1.4631 2.246 2.866 3.486 3.403 1.845 -1.155 -0.655 -0.655 0.345 0.345 0.845 -2.155 -0.965 -0.965 0.655 0.655 -2.155 -2.775 -2.155 2.155 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 62.8 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 00000371C0602000000000000000000000000000000000000000300000000000000000010000001A00000800000C0480980032068000020080022042000002000020200008880006088808262282111280700024C01108980780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 p-cresol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methylphenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methylphenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methylphenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 p-cresol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IWDCLRJOBJJRNH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 108.057515 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H8O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 108.13782 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC=C(C=C1)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=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 2011.09.13 108.057515 8 0 0 0 0 0 0 0 1 2