Molecule

ID:27329

General Information
Structure
MolImage
Molecular Formula
C₅H₇BrN₄O
Molecular Mass
219.03928
Exact Mass
217.98032286
Charge
0
InChI
InChI=1S/C5H7BrN4O/c1-10-4(5(11)9-7)3(6)2-8-10/h2H,7H2,1H3,(H,9,11)
InChIKey
COLPSAPAKXEHAJ-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c1C(=O)NN)Br
Isomeric Smiles
c1(n(ncc1Br)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.611866
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.35671443
LogD (pH = 7.4)
-0.35598746
Log P
-0.35597578
Molar Refractivity
56.0242
Polarizability
16.292068
Polar Surface Area
72.94
Rotatable Bonds
1
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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