Molecule

ID:56934

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrClO₃
Molecular Mass
279.51502
Exact Mass
277.9345338
Charge
0
InChI
InChI=1S/C9H8BrClO3/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3
InChIKey
QADMMVWIMLEMOU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)Cl)c(cc1OC)Br
Isomeric Smiles
c1(c(cc(c(c1)Br)C(=O)Cl)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6175685
LogD (pH = 7.4)
2.6175685
Log P
2.6175685
Molar Refractivity
57.7219
Polarizability
22.153393
Polar Surface Area
35.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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