Molecule

ID:118217

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈FN₃OS
Molecular Mass
295.3756232
Exact Mass
295.11546143
Charge
0
InChI
InChI=1S/C14H18FN3OS/c15-11-3-1-4-12-13(11)17-14(20-12)16-5-2-6-18-7-9-19-10-8-18/h1,3-4H,2,5-10H2,(H,16,17)
InChIKey
PVKYUHYHVXVEDT-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1nc(s2)NCCCN1CCOCC1
Isomeric Smiles
n1c(sc2c1c(F)ccc2)NCCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.991991
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1508188
LogD (pH = 7.4)
2.210763
Log P
2.2733057
Molar Refractivity
78.9712
Polarizability
30.797327
Polar Surface Area
37.39
Rotatable Bonds
5
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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