Molecule

ID:4726

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂S
Molecular Mass
266.35922
Exact Mass
266.10889883
Charge
0
InChI
InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3
InChIKey
DZXMARZBAUMWLK-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Cc2c1sc(n2)N1CCOCC1
Isomeric Smiles
CC1(C)Cc2c(C(=O)C1)sc(N1CCOCC1)n2
Calculated Properties
JChem
Acid pKa
16.311077
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1071124
LogD (pH = 7.4)
2.1071322
Log P
2.1071324
Molar Refractivity
70.8955
Polarizability
27.000319
Polar Surface Area
42.43
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.18
LOG S
-2.68
Solubility (Water)
5.57e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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