Molecule

ID:75513

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₄O₂
Molecular Mass
233.0228
Exact Mass
231.95958742
Charge
0
InChI
InChI=1S/C5H5BrN4O2/c6-4-1-3(10(11)12)2-8-5(4)9-7/h1-2H,7H2,(H,8,9)
InChIKey
FGRGIVXZHDLCBP-UHFFFAOYSA-N
Canonic Smiles
NNc1ncc(cc1Br)[N+](=O)[O-]
Isomeric Smiles
n1c(c(cc(c1)[N+](=O)[O-])Br)NN
Calculated Properties
JChem
Acid pKa
16.773392
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4460721
LogD (pH = 7.4)
1.4493375
Log P
1.4504104
Molar Refractivity
48.8688
Polarizability
17.033588
Polar Surface Area
96.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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