Molecule

ID:58740

General Information
Structure
Molecular Formula
C₃H₃BrN₄O
Molecular Mass
190.98612
Exact Mass
189.94902274
Charge
0
InChI
InChI=1S/C3H3BrN4O/c4-3-6-2(1(5)9)7-8-3/h(H2,5,9)(H,6,7,8)
InChIKey
HDLLCASEDGLLHH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nc(n[nH]1)Br
Isomeric Smiles
n1c([nH]nc1Br)C(=O)N
Calculated Properties
JChem
Acid pKa
5.566709
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3822442
LogD (pH = 7.4)
-1.5361265
Log P
-0.12230152
Molar Refractivity
35.5726
Polarizability
12.539304
Polar Surface Area
84.66
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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