Molecule

ID:27733

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃S₂
Molecular Mass
239.36032
Exact Mass
239.05508943
Charge
0
InChI
InChI=1S/C10H13N3S2/c1-3-4-13-9(11-12-10(13)14)8-5-7(2)15-6-8/h5-6H,3-4H2,1-2H3,(H,12,14)
InChIKey
MKTVGIOPVDYHBM-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(S)nnc1c1csc(c1)C
Isomeric Smiles
n1(c(c2cc(sc2)C)nnc1S)CCC
Calculated Properties
JChem
Acid pKa
8.041047
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2246115
LogD (pH = 7.4)
3.1401765
Log P
3.2258608
Molar Refractivity
78.1451
Polarizability
25.466074
Polar Surface Area
30.71
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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