Molecule

ID:68266

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3
InChIKey
CMITUAXQMWSHLL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nccnc1Br
Isomeric Smiles
c1(c(nccn1)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.70150286
LogD (pH = 7.4)
0.7015029
Log P
0.7015029
Molar Refractivity
41.8625
Polarizability
16.118765
Polar Surface Area
52.08
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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