Molecule

ID:89613

General Information
Structure
Molecular Formula
C₁₀H₁₂O₂S
Molecular Mass
196.26608
Exact Mass
196.05580062
Charge
0
InChI
InChI=1S/C10H12O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h6H,2-5H2,1H3
InChIKey
DRUHJJUOXRIIEJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(s1)CCCC2
Isomeric Smiles
s1c(cc2c1CCCC2)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4742978
LogD (pH = 7.4)
3.4742978
Log P
3.4742978
Molar Refractivity
52.3935
Polarizability
19.920502
Polar Surface Area
26.3
Rotatable Bonds
2
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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