Molecule

ID:57635

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrN₄
Molecular Mass
199.00812
Exact Mass
197.95410812
Charge
0
InChI
InChI=1S/C5H3BrN4/c6-3-1-4-5(7-2-3)9-10-8-4/h1-2H,(H,7,8,9,10)
InChIKey
YKWWQNVTTSHHGH-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2nn[nH]c2nc1
Isomeric Smiles
c1c2c(ncc1Br)[nH]nn2
Calculated Properties
JChem
Acid pKa
8.39792
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2192876
LogD (pH = 7.4)
1.1793073
Log P
1.2198244
Molar Refractivity
39.4766
Polarizability
15.1758175
Polar Surface Area
54.46
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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