Molecule

ID:39689

General Information
Structure
Molecular Formula
C₇H₈FN₃S
Molecular Mass
185.2219232
Exact Mass
185.04229649
Charge
0
InChI
InChI=1S/C7H8FN3S/c8-5-3-1-2-4-6(5)10-11-7(9)12/h1-4,10H,(H3,9,11,12)
InChIKey
BMQQMLWXGQUWAB-UHFFFAOYSA-N
Canonic Smiles
NC(=S)NNc1ccccc1F
Isomeric Smiles
C(=S)(NNc1c(F)cccc1)N
Calculated Properties
JChem
Acid pKa
13.803918
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.7709407
LogD (pH = 7.4)
1.7709408
Log P
1.7709408
Molar Refractivity
51.0305
Polarizability
18.68204
Polar Surface Area
50.08
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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