Molecule

ID:50614

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O₂
Molecular Mass
229.0308
Exact Mass
227.95343941
Charge
0
InChI
InChI=1S/C7H5BrN2O2/c8-4-1-5-7(9-2-4)12-3-6(11)10-5/h1-2H,3H2,(H,10,11)
InChIKey
UTPFXZJAASMEDW-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2NC(=O)COc2nc1
Isomeric Smiles
c1(cnc2c(c1)NC(=O)CO2)Br
Calculated Properties
JChem
Acid pKa
10.770426
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9001458
LogD (pH = 7.4)
0.8999758
Log P
0.90015167
Molar Refractivity
46.6045
Polarizability
17.330053
Polar Surface Area
51.22
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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