Molecule

ID:27740

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃S₂
Molecular Mass
253.3869
Exact Mass
253.0707395
Charge
0
InChI
InChI=1S/C11H15N3S2/c1-4-9-5-8(6-16-9)10-12-13-11(15)14(10)7(2)3/h5-7H,4H2,1-3H3,(H,13,15)
InChIKey
ITSUOSSNIFRGKE-UHFFFAOYSA-N
Canonic Smiles
CCc1scc(c1)c1nnc(n1C(C)C)S
Isomeric Smiles
n1(c(c2cc(sc2)CC)nnc1S)C(C)C
Calculated Properties
JChem
Acid pKa
8.07751
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5633314
LogD (pH = 7.4)
3.485056
Log P
3.564482
Molar Refractivity
82.5639
Polarizability
27.305887
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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