Molecule

ID:11047

General Information
Structure
MolImage
Molecular Formula
C₉H₈FN₃S
Molecular Mass
209.2433232
Exact Mass
209.04229649
Charge
0
InChI
InChI=1S/C9H8FN3S/c10-7-4-2-1-3-6(7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
InChIKey
KMYBNTVFQUSIQM-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)Cc1ccccc1F
Isomeric Smiles
n1nc(sc1Cc1ccccc1F)N
Calculated Properties
JChem
Acid pKa
14.832975
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7037089
LogD (pH = 7.4)
1.7037222
Log P
1.7037225
Molar Refractivity
54.9419
Polarizability
19.469662
Polar Surface Area
51.8
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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