Molecule

ID:91098

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₂S
Molecular Mass
154.18634
Exact Mass
154.00885043
Charge
0
InChI
InChI=1S/C7H6O2S/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)
InChIKey
VYRYYUKILKRGDN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cscc1
Isomeric Smiles
s1ccc(c1)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
4.0760503
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.47991005
LogD (pH = 7.4)
-1.1973113
Log P
1.9165282
Molar Refractivity
40.1657
Polarizability
14.882319
Polar Surface Area
37.3
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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