Molecule

ID:44090

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrN₅O
Molecular Mass
296.1233
Exact Mass
295.00687197
Charge
0
InChI
InChI=1S/C10H10BrN5O/c11-7-3-1-6(2-4-7)5-16-9(12)8(10(13)17)14-15-16/h1-4H,5,12H2,(H2,13,17)
InChIKey
LQCVEULUACPRSY-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nnn(c1N)Cc1ccc(cc1)Br
Isomeric Smiles
c1(c(n(nn1)Cc1ccc(Br)cc1)N)C(=O)N
Calculated Properties
JChem
Acid pKa
13.134458
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6603092
LogD (pH = 7.4)
1.6603122
Log P
1.6603115
Molar Refractivity
78.2139
Polarizability
24.563822
Polar Surface Area
99.82
Rotatable Bonds
3
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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