Molecule

ID:78175

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrO
Molecular Mass
201.06046
Exact Mass
199.98367691
Charge
0
InChI
InChI=1S/C8H9BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3
InChIKey
XTDTYSBVMBQIBT-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)Br)O
Isomeric Smiles
OC(c1ccc(cc1)Br)C
Calculated Properties
JChem
Acid pKa
14.772234
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3912237
LogD (pH = 7.4)
2.3912237
Log P
2.3912237
Molar Refractivity
44.9155
Polarizability
17.40694
Polar Surface Area
20.23
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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