Molecule

ID:31530

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrClO
Molecular Mass
249.5321
Exact Mass
247.96035462
Charge
0
InChI
InChI=1S/C9H10BrClO/c1-7-6-8(12-5-4-10)2-3-9(7)11/h2-3,6H,4-5H2,1H3
InChIKey
QTMOHEJWUQAGMV-UHFFFAOYSA-N
Canonic Smiles
BrCCOc1ccc(c(c1)C)Cl
Isomeric Smiles
c1(c(ccc(c1)OCCBr)Cl)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7830257
LogD (pH = 7.4)
3.7830257
Log P
3.7830257
Molar Refractivity
54.694
Polarizability
21.073713
Polar Surface Area
9.23
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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