Molecule

ID:97206

General Information
Structure
MolImage
Molecular Formula
C₉H₇FOS₂
Molecular Mass
214.2796832
Exact Mass
213.99223506
Charge
0
InChI
InChI=1S/C9H7FOS2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-5,12-13H
InChIKey
IYQKOVCOJUCXCM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)F)C=C(S)S
Isomeric Smiles
Fc1ccc(cc1)C(=O)C=C(S)S
Calculated Properties
JChem
Acid pKa
1.7734461
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.9948238
LogD (pH = 7.4)
1.6396629
Log P
3.144586
Molar Refractivity
66.8351
Polarizability
21.478601
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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