Molecule

ID:51049

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₄
Molecular Mass
253.09856
Exact Mass
252.00105831
Charge
0
InChI
InChI=1S/C9H9BrN4/c10-6-3-5-8(11)13-14-9(5)12-7(6)4-1-2-4/h3-4H,1-2H2,(H3,11,12,13,14)
InChIKey
RJBRQZBFBCVKBG-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2c(N)n[nH]c2nc1C1CC1
Isomeric Smiles
c12c(nc(c(c2)Br)C2CC2)[nH]nc1N
Calculated Properties
JChem
Acid pKa
14.371927
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.889767
LogD (pH = 7.4)
1.8915254
Log P
1.8915479
Molar Refractivity
58.4962
Polarizability
21.771444
Polar Surface Area
67.59
Rotatable Bonds
1
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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