Molecule

ID:100959

General Information
Structure
MolImage
Molecular Formula
C₉H₉FO₂S
Molecular Mass
200.2299632
Exact Mass
200.03072875
Charge
0
InChI
InChI=1S/C9H9FO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
FDINPNNZXJHPKE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1ccc(cc1)F
Isomeric Smiles
S(c1ccc(cc1)F)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8733332
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7239747
LogD (pH = 7.4)
-0.8717812
Log P
2.355383
Molar Refractivity
49.8665
Polarizability
19.121773
Polar Surface Area
37.3
Rotatable Bonds
4
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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