Molecule

ID:81087

General Information
Structure
Molecular Formula
C₁₁H₁₄OS
Molecular Mass
194.29326
Exact Mass
194.07653607
Charge
0
InChI
InChI=1S/C11H14OS/c1-11(2,3)13-10-7-5-4-6-9(10)8-12/h4-8H,1-3H3
InChIKey
KQQXCBJAELTJRT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1SC(C)(C)C
Isomeric Smiles
S(c1c(cccc1)C=O)C(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.056591
LogD (pH = 7.4)
3.056591
Log P
3.056591
Molar Refractivity
59.3541
Polarizability
22.64893
Polar Surface Area
17.07
Rotatable Bonds
3
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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