Molecule

ID:67213

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)5-4(7)2-8-3-9-5/h2-3H,1H3
InChIKey
XUPQZWPAEGFTMN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ncncc1Br
Isomeric Smiles
c1nc(c(cn1)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.007815
LogD (pH = 7.4)
1.0078154
Log P
1.0078154
Molar Refractivity
41.9984
Polarizability
16.075283
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
No Data Available
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Molecule Details
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References
Bioactivity
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