Molecule

ID:2172

General Information
Structure
Molecular Formula
C₈H₁₀O₂S
Molecular Mass
170.2288
Exact Mass
170.04015056
Charge
0
InChI
InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)
InChIKey
VYTXLSQVYGNWLV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1cccs1
Isomeric Smiles
s1c(ccc1)CCCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.01
LogD (pH = 5.5)
1.75
Log P
2.41
Rotatable Bonds
4
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.94
Polar Surface Area
37.30
Polarizability
17.65
Molar Refractivity
43.61
LOG S
-1.65
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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