Molecule

ID:60283

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O₂
Molecular Mass
219.03598
Exact Mass
217.96908947
Charge
0
InChI
InChI=1S/C6H7BrN2O2/c7-5-3-4(11-9-5)1-2-6(8)10/h3H,1-2H2,(H2,8,10)
InChIKey
GCVBGZNEHSVFDZ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CCc1cc(no1)Br
Isomeric Smiles
n1c(cc(o1)CCC(=O)N)Br
Calculated Properties
JChem
Acid pKa
14.020233
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.35153377
LogD (pH = 7.4)
0.35153395
Log P
0.35153386
Molar Refractivity
43.7273
Polarizability
16.234167
Polar Surface Area
69.12
Rotatable Bonds
3
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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