Molecule

ID:70488

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrO₂
Molecular Mass
189.0067
Exact Mass
187.9472914
Charge
0
InChI
InChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
InChIKey
JPBDMIWPTFDFEU-UHFFFAOYSA-N
Canonic Smiles
Oc1c(O)cccc1Br
Isomeric Smiles
c1(c(c(ccc1)Br)O)O
Calculated Properties
JChem
Acid pKa
8.245291
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1340935
LogD (pH = 7.4)
2.0773485
Log P
2.134868
Molar Refractivity
37.6426
Polarizability
14.494486
Polar Surface Area
40.46
Rotatable Bonds
0
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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