Molecule

ID:70840

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrClO₂
Molecular Mass
263.51562
Exact Mass
261.93961918
Charge
0
InChI
InChI=1S/C9H8BrClO2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4H,5H2,1H3
InChIKey
XTZCVWDSGCVDFI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)Cl)CBr
Isomeric Smiles
C(=O)(c1cc(c(cc1)CBr)Cl)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.353505
LogD (pH = 7.4)
3.353505
Log P
3.353505
Molar Refractivity
55.7385
Polarizability
21.318764
Polar Surface Area
26.3
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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