Molecule

ID:3457

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₅NO₂S
Molecular Mass
271.4188
Exact Mass
271.16060005
Charge
0
InChI
InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-
InChIKey
HYDKTIAWESXLEF-KTKRTIGZSA-N
Canonic Smiles
CCCCCCC/C=C\C(=O)SCCNC(=O)C
Isomeric Smiles
C(=O)(/C=C\CCCCCCC)SCCNC(=O)C
Calculated Properties
JChem
Acid pKa
15.726048
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4830284
LogD (pH = 7.4)
3.4830287
Log P
3.4830287
Molar Refractivity
79.2325
Polarizability
30.655573
Polar Surface Area
46.17
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.87
LOG S
-4.58
Solubility (Water)
7.17e-03 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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