11563 1 2 3 4 5 6 7 8 9 10 11 12 13 35 8 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 6 3 13 4 5 6 9 7 10 8 8 11 12 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 2.3291 5.135 5.135 3.732 4.269 -1.655 1.345 0.345 -0.155 -0.155 -1.155 -1.155 -1.655 0.155 0.155 -1.465 -2.275 1.655 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 74.9 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 0000037180602000001000000000000000000000000000000000300000000000000000010000001A0040080001A8048090003006800002008000204200000200002020040888000608A808262282111280700024C011089A178040000000000000800000000000000100000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-bromophenol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-bromophenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-bromophenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-bromanylphenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-bromophenol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MNOJRWOWILAHAV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 171.952377 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H5BrO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 173.0073 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC(=C1)Br)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC(=C1)Br)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 2011.09.13 171.952377 8 0 0 0 0 0 0 0 1 3