Molecule

ID:33299

General Information
Structure
Molecular Formula
C₁₃H₁₇BrN₆OS
Molecular Mass
385.28268
Exact Mass
384.03679219
Charge
0
InChI
InChI=1S/C13H17BrN6OS/c1-2-20-11(7-16-10-5-3-9(14)4-6-10)18-19-13(20)22-8-12(21)17-15/h3-6,16H,2,7-8,15H2,1H3,(H,17,21)
InChIKey
JAGMKDCATCWNTR-UHFFFAOYSA-N
Canonic Smiles
CCn1c(CNc2ccc(cc2)Br)nnc1SCC(=O)NN
Isomeric Smiles
n1(c(nnc1CNc1ccc(Br)cc1)SCC(=O)NN)CC
Calculated Properties
JChem
Acid pKa
12.049397
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.8867057
LogD (pH = 7.4)
0.88963026
Log P
0.88967675
Molar Refractivity
95.4012
Polarizability
34.70067
Polar Surface Area
97.86
Rotatable Bonds
7
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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