Molecule

ID:100167

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂FNS
Molecular Mass
185.2616832
Exact Mass
185.06744861
Charge
0
InChI
InChI=1S/C9H12FNS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4H,5-7,11H2
InChIKey
ZZZHOBZYZWMETL-UHFFFAOYSA-N
Canonic Smiles
NCCSCc1ccc(cc1)F
Isomeric Smiles
Fc1ccc(cc1)CSCCN
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.0747759
LogD (pH = 7.4)
-0.3054751
Log P
1.9303074
Molar Refractivity
51.9229
Polarizability
20.08695
Polar Surface Area
26.02
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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