Molecule

ID:86965

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆S
Molecular Mass
180.30974
Exact Mass
180.09727151
Charge
0
InChI
InChI=1S/C11H16S/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
InChIKey
UIYKSYBJKIMANV-UHFFFAOYSA-N
Canonic Smiles
SCc1ccc(cc1)C(C)(C)C
Isomeric Smiles
SCc1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
9.931177
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.002307
LogD (pH = 7.4)
4.0011373
Log P
4.0023217
Molar Refractivity
57.5684
Polarizability
22.570799
Polar Surface Area
0.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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