Molecule

ID:14380

General Information
Structure
MolImage
Molecular Formula
C₉H₈FN₃OS
Molecular Mass
225.2427232
Exact Mass
225.03721111
Charge
0
InChI
InChI=1S/C9H8FN3OS/c10-6-1-3-7(4-2-6)11-5-8-12-13-9(15)14-8/h1-4,11H,5H2,(H,13,15)
InChIKey
JJJUDPUJCHMLGO-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)NCc1nnc(o1)S
Isomeric Smiles
c1(NCc2oc(nn2)S)ccc(cc1)F
Calculated Properties
JChem
Acid pKa
6.494733
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1046594
LogD (pH = 7.4)
0.3034898
Log P
1.1452624
Molar Refractivity
58.8165
Polarizability
20.849167
Polar Surface Area
50.95
Rotatable Bonds
3
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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