Molecule

ID:7802

General Information
Structure
Molecular Formula
C₇H₈OS
Molecular Mass
140.20282
Exact Mass
140.02958588
Charge
0
InChI
InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChIKey
NIFAOMSJMGEFTQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S
Isomeric Smiles
COc1ccc(cc1)S
Calculated Properties
JChem
Acid pKa
6.208616
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8343654
LogD (pH = 7.4)
0.8895968
Log P
1.9087818
Molar Refractivity
40.531
Polarizability
15.887407
Polar Surface Area
9.23
Rotatable Bonds
1
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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