Molecule

ID:45021

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-4-6(5(2)11)3-7(9)8(12)10-4/h3H,1-2H3,(H,10,12)
InChIKey
STCIUNWNDZWJRK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(Br)c(=O)[nH]c1C
Isomeric Smiles
c1(cc(c(=O)[nH]c1C)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
9.71699
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.80908424
LogD (pH = 7.4)
0.8072581
Log P
0.8091076
Molar Refractivity
51.024
Polarizability
18.418413
Polar Surface Area
46.17
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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