Molecule

ID:69157

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O₂
Molecular Mass
231.04668
Exact Mass
229.96908947
Charge
0
InChI
InChI=1S/C7H7BrN2O2/c1-12-7(11)6-4-9-5(2-8)3-10-6/h3-4H,2H2,1H3
InChIKey
OIGRHUBIDWZLHR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(cn1)CBr
Isomeric Smiles
c1(cnc(cn1)CBr)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.58143747
LogD (pH = 7.4)
0.58143747
Log P
0.58143747
Molar Refractivity
45.7257
Polarizability
17.759722
Polar Surface Area
52.08
Rotatable Bonds
3
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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