Molecule

ID:43756

General Information
Structure
MolImage
Molecular Formula
C₄H₄BrN₃O
Molecular Mass
189.99806
Exact Mass
188.95377376
Charge
0
InChI
InChI=1S/C4H4BrN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)
InChIKey
PDLZQTZTKDRRAP-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(n1)O)Br
Isomeric Smiles
n1c(c(cnc1N)Br)O
Calculated Properties
JChem
Acid pKa
10.965331
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9591991
LogD (pH = 7.4)
0.9591234
Log P
0.9592404
Molar Refractivity
37.2859
Polarizability
13.43001
Polar Surface Area
72.03
Rotatable Bonds
0
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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