Molecule

ID:60482

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₆OS
Molecular Mass
385.28268
Exact Mass
384.03679219
Charge
0
InChI
InChI=1S/C13H17BrN6OS/c1-8(16-10-5-3-9(14)4-6-10)12-18-19-13(20(12)2)22-7-11(21)17-15/h3-6,8,16H,7,15H2,1-2H3,(H,17,21)
InChIKey
CHNVIXIEOCXJDS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1C)C(Nc1ccc(cc1)Br)C
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)C(Nc1ccc(Br)cc1)C)C
Calculated Properties
JChem
Acid pKa
12.048588
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.0987481
LogD (pH = 7.4)
1.1015877
Log P
1.1016331
Molar Refractivity
95.1465
Polarizability
34.70048
Polar Surface Area
97.86
Rotatable Bonds
6
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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