Molecule

ID:53005

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrClO₂
Molecular Mass
277.5422
Exact Mass
275.95526924
Charge
0
InChI
InChI=1S/C10H10BrClO2/c1-6-3-10(14-2)7(4-8(6)12)9(13)5-11/h3-4H,5H2,1-2H3
InChIKey
BYBYETVLFBNBBH-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc(Cl)c(cc1OC)C
Isomeric Smiles
C(=O)(CBr)c1c(cc(c(c1)Cl)C)OC
Calculated Properties
JChem
Acid pKa
15.04352
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2135272
LogD (pH = 7.4)
3.2135272
Log P
3.2135272
Molar Refractivity
60.5067
Polarizability
23.042753
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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