Molecule

ID:50946

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₄
Molecular Mass
241.08786
Exact Mass
240.00105831
Charge
0
InChI
InChI=1S/C8H9BrN4/c1-3-5-7(10)12-13-8(5)11-4(2)6(3)9/h1-2H3,(H3,10,11,12,13)
InChIKey
RLPPJNGVQYLWPR-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2[nH]nc(c2c(c1Br)C)N
Isomeric Smiles
c12c(c(c(c(n1)C)Br)C)c(n[nH]2)N
Calculated Properties
JChem
Acid pKa
14.275934
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6231726
LogD (pH = 7.4)
1.6251478
Log P
1.6251731
Molar Refractivity
56.1382
Polarizability
20.586819
Polar Surface Area
67.59
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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