Molecule

ID:80192

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrN₄O₂
Molecular Mass
343.21956
Exact Mass
342.06913787
Charge
0
InChI
InChI=1S/C13H19BrN4O2/c1-4-5-6-7-8-18-9-10(15-12(18)14)16(2)13(20)17(3)11(9)19/h4-8H2,1-3H3
InChIKey
QEVNLDXGUVPBSR-UHFFFAOYSA-N
Canonic Smiles
CCCCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
Isomeric Smiles
n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCCCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.731458
LogD (pH = 7.4)
2.731458
Log P
2.731458
Molar Refractivity
80.5316
Polarizability
30.004345
Polar Surface Area
58.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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