7730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 6 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 7 9 9 9 8 3 9 4 5 6 10 7 11 8 12 8 13 14 15 16 1 1 1 2 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 2.866 2 3.732 2 3.732 2.866 3.732 1.4631 4.269 1.4631 4.269 4.042 4.269 3.422 -2.25 1.75 0.75 0.25 0.25 -0.75 -0.75 -1.25 2.25 0.56 0.56 -1.06 -1.06 1.7131 2.56 2.7869 8 8 8 8 8 8 3 3 4 5 6 7 4 5 6 7 8 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180602000001000000000000000000000000000000000300000000000000000010000001A0040000001A8048090023206800004008000204200000208002020040888000608A80C262284311A80302024C01108AA178040000000100000000000000020000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-methoxy-benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-methoxybenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-methoxybenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-methoxybenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromanyl-4-methoxy-benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-methoxy-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QJPJQTDYNZXKQF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 185.96803 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H7BrO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 187.03 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 185.96803 9 0 0 0 0 0 0 0 1 -1