Molecule

ID:9738

General Information
Structure
Molecular Formula
C₇H₈S
Molecular Mass
124.20342
Exact Mass
124.03467126
Charge
0
InChI
InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
InChIKey
WRXOZRLZDJAYDR-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)S
Isomeric Smiles
c1cc(cc(c1)C)S
Calculated Properties
JChem
Acid pKa
6.7632313
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.5576954
LogD (pH = 7.4)
1.9182668
Log P
2.5798743
Molar Refractivity
39.109
Polarizability
15.171022
Polar Surface Area
0.0
Rotatable Bonds
0
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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