7498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 5 3 4 5 6 9 7 10 11 12 8 13 8 14 15 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 3.732 2.866 2 3.732 2.866 2 3.732 2.866 1.4631 4.269 2.654 2.2554 1.4631 4.269 2.866 1.75 0.25 -0.25 -0.25 1.25 -1.25 -1.25 -1.75 0.06 0.06 1.8326 1.1423 -1.56 -1.56 -2.37 8 8 8 8 8 8 2 2 3 4 6 7 3 4 6 7 8 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 55.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180600000001000000000000000000000000000000000300000000000000000010000001800400000014C008018003000800000008002204200000200002000000888000000A80820228011108020002080000888170080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 bromomethylbenzene IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 bromomethylbenzene IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 bromomethylbenzene IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 bromomethylbenzene IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 bromomethylbenzene InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 AGEZXYOZHKGVCM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 169.973112 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C7H7Br Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 171.03448 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC=C(C=C1)CBr SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC=C(C=C1)CBr Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 169.973112 8 0 0 0 0 0 0 0 1 1