Molecule

ID:118437

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂S
Molecular Mass
210.29266
Exact Mass
210.07145069
Charge
0
InChI
InChI=1S/C11H14O2S/c12-10(13)11(6-2-1-3-7-11)9-5-4-8-14-9/h4-5,8H,1-3,6-7H2,(H,12,13)
InChIKey
TVJXMYFENIHEOZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCCC1)c1cccs1
Isomeric Smiles
C1(c2sccc2)(C(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
4.7989225
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.713592
LogD (pH = 7.4)
0.93910486
Log P
3.4928563
Molar Refractivity
55.3318
Polarizability
21.67049
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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