Molecule
ID:82610
General Information
Molecular Formula
C₁₁H₁₅NOS₂
Molecular Mass
241.3729
Exact Mass
241.05950611
Charge
0
InChI
InChI=1S/C11H15NOS2/c1-11(2)4-7-6-15-10(14-3)9(7)8(5-11)12-13/h6,13H,4-5H2,1-3H3
InChIKey
MSRIAXHKDICKTA-UHFFFAOYSA-N
Canonic Smiles
O/N=C\1/CC(C)(C)Cc2c1c(SC)sc2
Isomeric Smiles
s1c(c2c(c1)CC(C/C/2=N/O)(C)C)SC
Calculated Properties
JChem
Acid pKa
9.608938
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4522913
LogD (pH = 7.4)
3.4496608
Log P
3.4523258
Molar Refractivity
66.1967
Polarizability
25.536995
Polar Surface Area
32.59
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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