Molecule

ID:58199

General Information
Structure
MolImage
Molecular Formula
C₄H₄BrN₃O
Molecular Mass
189.99806
Exact Mass
188.95377376
Charge
0
InChI
InChI=1S/C4H4BrN3O/c5-2-1-7-8-3(2)4(6)9/h1H,(H2,6,9)(H,7,8)
InChIKey
OVJPKNPBZYQCTR-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(Br)cn[nH]1
Isomeric Smiles
[nH]1c(c(cn1)Br)C(=O)N
Calculated Properties
JChem
Acid pKa
11.278036
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.2826719
LogD (pH = 7.4)
0.282622
Log P
0.28267306
Molar Refractivity
36.0746
Polarizability
13.168509
Polar Surface Area
71.77
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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