Molecule

ID:25745

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀O₂S
Molecular Mass
252.3724
Exact Mass
252.11840088
Charge
0
InChI
InChI=1S/C14H20O2S/c1-4-14(2,3)9-5-6-10-11(13(15)16)8-17-12(10)7-9/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKey
WWUGTZPJDPJNHC-UHFFFAOYSA-N
Canonic Smiles
CCC(C1CCc2c(C1)scc2C(=O)O)(C)C
Isomeric Smiles
c1(c2c(sc1)CC(C(CC)(C)C)CC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.537907
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8039842
LogD (pH = 7.4)
1.3954724
Log P
4.7591867
Molar Refractivity
70.6146
Polarizability
27.008657
Polar Surface Area
37.3
Rotatable Bonds
3
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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