Molecule

ID:42291

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O₂
Molecular Mass
219.03598
Exact Mass
217.96908947
Charge
0
InChI
InChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9)
InChIKey
QOTBTHHHTJJTRR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c(c1Br)C
Isomeric Smiles
c1(n[nH]c(c1Br)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.473405
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0999107
LogD (pH = 7.4)
1.0215533
Log P
1.1010307
Molar Refractivity
43.8625
Polarizability
16.434362
Polar Surface Area
54.98
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
References
Bioactivity
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