Molecule

ID:27287

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂OS
Molecular Mass
252.3757
Exact Mass
252.12963427
Charge
0
InChI
InChI=1S/C13H20N2OS/c1-13(2,3)8-4-5-9-10(12(16)15-14)7-17-11(9)6-8/h7-8H,4-6,14H2,1-3H3,(H,15,16)
InChIKey
ADZMWTXQEPTOOS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1csc2c1CCC(C2)C(C)(C)C
Isomeric Smiles
c1(c2c(sc1)CC(C(C)(C)C)CC2)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.697938
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.2104506
LogD (pH = 7.4)
3.2111905
Log P
3.2112
Molar Refractivity
72.3199
Polarizability
27.0944
Polar Surface Area
55.12
Rotatable Bonds
2
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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