Molecule

ID:113882

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅S₂
Molecular Mass
267.37372
Exact Mass
267.06123744
Charge
0
InChI
InChI=1S/C10H13N5S2/c1-6-4-7(2)12-9(11-6)17-5-8-13-14-10(16)15(8)3/h4H,5H2,1-3H3,(H,14,16)
InChIKey
VJBYYOULDRUOEC-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(n1)SCc1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1CSc1nc(cc(n1)C)C)S)C
Calculated Properties
JChem
Acid pKa
7.3704414
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0184535
LogD (pH = 7.4)
0.72894216
Log P
1.0279962
Molar Refractivity
74.2482
Polarizability
27.363207
Polar Surface Area
56.49
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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