Molecule

ID:27457

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀OS
Molecular Mass
154.2294
Exact Mass
154.04523594
Charge
0
InChI
InChI=1S/C8H10OS/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3
InChIKey
ROPOMQPSWIOWSN-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(s1)C
Isomeric Smiles
c1(sc(cc1)C)C(=O)CC
Calculated Properties
JChem
Acid pKa
15.749689
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7901714
LogD (pH = 7.4)
2.7901714
Log P
2.7901714
Molar Refractivity
43.0339
Polarizability
16.334686
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation