Molecule

ID:75782

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₄
Molecular Mass
241.08786
Exact Mass
240.00105831
Charge
0
InChI
InChI=1S/C8H9BrN4/c1-2-10-8-12-11-7-4-3-6(9)5-13(7)8/h3-5H,2H2,1H3,(H,10,12)
InChIKey
YZEOXYRILIORTM-UHFFFAOYSA-N
Canonic Smiles
CCNc1nnc2n1cc(Br)cc2
Isomeric Smiles
n12c(nnc1ccc(c2)Br)NCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.080069
LogD (pH = 7.4)
1.0816661
Log P
1.0816865
Molar Refractivity
58.1911
Polarizability
20.112007
Polar Surface Area
42.22
Rotatable Bonds
2
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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