Molecule

ID:11306

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂S
Molecular Mass
252.33264
Exact Mass
252.09324876
Charge
0
InChI
InChI=1S/C12H16N2O2S/c13-11-14-9(7-17-11)8-6-10(15)16-12(8)4-2-1-3-5-12/h7-8H,1-6H2,(H2,13,14)
InChIKey
TYUHVGOUDDESRF-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C2(O1)CCCCC2)c1csc(n1)N
Isomeric Smiles
C1CC2(CCC1)OC(=O)CC2c1csc(n1)N
Calculated Properties
JChem
Acid pKa
16.711035
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0469978
LogD (pH = 7.4)
2.092704
Log P
2.093321
Molar Refractivity
64.6857
Polarizability
25.170326
Polar Surface Area
65.21
Rotatable Bonds
1
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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