Molecule

ID:21813

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrO
Molecular Mass
187.03388
Exact Mass
185.96802684
Charge
0
InChI
InChI=1S/C7H7BrO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
InChIKey
MTIDYGLTAOZOGU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Br)O
Isomeric Smiles
c1(c(ccc(c1)C)O)Br
Calculated Properties
JChem
Acid pKa
8.508971
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.951432
LogD (pH = 7.4)
2.919525
Log P
2.9518545
Molar Refractivity
40.7029
Polarizability
15.523356
Polar Surface Area
20.23
Rotatable Bonds
0
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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