Molecule

ID:66974

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrO₂
Molecular Mass
201.0174
Exact Mass
199.9472914
Charge
0
InChI
InChI=1S/C7H5BrO2/c8-6-2-1-3-7(10)5(6)4-9/h1-4,10H
InChIKey
LQTXMBDCLHZDAM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(O)cccc1Br
Isomeric Smiles
C(=O)c1c(cccc1O)Br
Calculated Properties
JChem
Acid pKa
7.8174543
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7988653
LogD (pH = 7.4)
2.6615355
Log P
2.8009355
Molar Refractivity
42.2457
Polarizability
15.755388
Polar Surface Area
37.3
Rotatable Bonds
1
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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