Molecule

ID:57517

General Information
Structure
MolImage
Molecular Formula
C₆H₈BrN₃
Molecular Mass
202.05182
Exact Mass
200.99015927
Charge
0
InChI
InChI=1S/C6H8BrN3/c7-6-8-5(9-10-6)4-2-1-3-4/h4H,1-3H2,(H,8,9,10)
InChIKey
PKUQNTOHSIUTIW-UHFFFAOYSA-N
Canonic Smiles
Brc1[nH]nc(n1)C1CCC1
Isomeric Smiles
[nH]1nc(nc1Br)C1CCC1
Calculated Properties
JChem
Acid pKa
7.712757
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4350502
LogD (pH = 7.4)
2.271316
Log P
2.4376302
Molar Refractivity
43.1689
Polarizability
15.881241
Polar Surface Area
41.57
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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