Molecule

ID:7745

General Information
Structure
Molecular Formula
C₉H₈FNS
Molecular Mass
181.2299232
Exact Mass
181.03614848
Charge
0
InChI
InChI=1S/C9H8FNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChIKey
JXMBAXGHCKMDES-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)F)N=C=S
Isomeric Smiles
c1c(ccc(c1)C(N=C=S)C)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3534002
LogD (pH = 7.4)
3.3534002
Log P
3.3534002
Molar Refractivity
50.5769
Polarizability
19.37151
Polar Surface Area
12.36
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
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Molecule Details
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References
Bioactivity
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