Molecule

ID:67370

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO
Molecular Mass
199.04458
Exact Mass
197.96802684
Charge
0
InChI
InChI=1S/C8H7BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,6H,5H2
InChIKey
RFBONBFMRTWGGB-UHFFFAOYSA-N
Canonic Smiles
O=CCc1ccc(cc1)Br
Isomeric Smiles
C(=O)Cc1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
14.744276
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2211304
LogD (pH = 7.4)
2.2211304
Log P
2.2211304
Molar Refractivity
44.063
Polarizability
16.877443
Polar Surface Area
17.07
Rotatable Bonds
2
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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