Molecule

ID:34997

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂OS
Molecular Mass
168.25598
Exact Mass
168.060886
Charge
0
InChI
InChI=1S/C9H12OS/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3
InChIKey
KJMPRCVRMAHTBR-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)c1cccs1
Isomeric Smiles
c1(sccc1)C(=O)CCCC
Calculated Properties
JChem
Acid pKa
16.046993
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.033448
LogD (pH = 7.4)
3.033448
Log P
3.033448
Molar Refractivity
47.1796
Polarizability
18.252829
Polar Surface Area
17.07
Rotatable Bonds
4
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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