Molecule

ID:18399

General Information
Structure
Molecular Formula
C₉H₁₂FNS
Molecular Mass
185.2616832
Exact Mass
185.06744861
Charge
0
InChI
InChI=1S/C9H12FNS/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4H,5-7,11H2
InChIKey
OFXJIZFPXNTYGU-UHFFFAOYSA-N
Canonic Smiles
NCCSCc1ccccc1F
Isomeric Smiles
c1(c(F)cccc1)CSCCN
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.0747677
LogD (pH = 7.4)
-0.3053648
Log P
1.9303074
Molar Refractivity
51.9229
Polarizability
20.086853
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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