11403793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 4 8 11 5 8 12 6 7 9 13 10 14 15 16 11 17 11 18 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 4 1 5 8 12 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2 3.732 2.866 2.866 2.866 2 3.732 3.732 2 3.732 2.866 2.866 1.4631 4.269 3.9441 4.3426 1.4631 4.269 1.75 2.75 -2.75 1.25 0.25 -0.25 -0.25 1.75 -1.25 -1.25 -1.75 1.87 0.06 0.06 1.1674 1.8577 -1.56 -1.56 3 8 8 8 8 8 8 4 5 5 6 7 9 10 1 6 7 9 10 11 11 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 000003718070000004180000000000000000000000000000000030000000000000000001000000180240000001CC028018203000800000008002204200000200002005000888000002A80820228113108020002080000888170080800E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-chloro-4-(1,2-dibromoethyl)benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-chloro-4-(1,2-dibromoethyl)benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-chloro-4-(1,2-dibromoethyl)benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-chloro-4-(1,2-dibromoethyl)benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1,2-bis(bromanyl)ethyl]-4-chloranyl-benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-chloro-4-(1,2-dibromoethyl)benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H7Br2Cl/c9-5-8(10)6-1-3-7(11)4-2-6/h1-4,8H,5H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LBLPNCDPGCZTRP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.85825 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H7Br2Cl Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.40 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(CBr)Br)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(CBr)Br)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.86030 11 1 0 1 0 0 0 0 1 -1