Molecule

ID:70102

General Information
Structure
Molecular Formula
C₇H₆O₃S
Molecular Mass
170.18574
Exact Mass
170.00376505
Charge
0
InChI
InChI=1S/C7H6O3S/c1-10-7(9)6-3-2-5(4-8)11-6/h2-4H,1H3
InChIKey
APNKWEPRZUSZCJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(s1)C=O
Isomeric Smiles
c1(ccc(s1)C=O)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.734546
LogD (pH = 7.4)
1.734546
Log P
1.734546
Molar Refractivity
41.3413
Polarizability
15.4408865
Polar Surface Area
43.37
Rotatable Bonds
3
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
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References
Bioactivity
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