Molecule

ID:78487

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrN₄O
Molecular Mass
215.00752
Exact Mass
213.94902274
Charge
0
InChI
InChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
InChIKey
ONXCBJOMYNPZNI-UHFFFAOYSA-N
Canonic Smiles
Brc1nc2nc[nH]c2c(=O)[nH]1
Isomeric Smiles
[nH]1c(=O)c2c(nc1Br)nc[nH]2
Calculated Properties
JChem
Acid pKa
7.7254496
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.32391852
LogD (pH = 7.4)
0.1802473
Log P
0.32620865
Molar Refractivity
43.8476
Polarizability
14.978213
Polar Surface Area
70.14
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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