Molecule

ID:15789

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrClO
Molecular Mass
249.5321
Exact Mass
247.96035462
Charge
0
InChI
InChI=1S/C9H10BrClO/c10-5-2-6-12-9-4-1-3-8(11)7-9/h1,3-4,7H,2,5-6H2
InChIKey
MVKLHPFBHSJVLA-UHFFFAOYSA-N
Canonic Smiles
BrCCCOc1cccc(c1)Cl
Isomeric Smiles
c1cc(cc(c1)OCCCBr)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.329564
LogD (pH = 7.4)
3.329564
Log P
3.329564
Molar Refractivity
54.5182
Polarizability
21.151188
Polar Surface Area
9.23
Rotatable Bonds
4
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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