Molecule

ID:27993

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂FN₃OS
Molecular Mass
253.2958832
Exact Mass
253.06851124
Charge
0
InChI
InChI=1S/C11H12FN3OS/c1-2-15-10(13-14-11(15)17)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,14,17)
InChIKey
HRROXJRZFCPWHY-UHFFFAOYSA-N
Canonic Smiles
CCn1c(COc2ccc(cc2)F)nnc1S
Isomeric Smiles
n1(c(nnc1COc1ccc(F)cc1)S)CC
Calculated Properties
JChem
Acid pKa
7.236543
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0273192
LogD (pH = 7.4)
1.6676209
Log P
2.0349355
Molar Refractivity
66.9766
Polarizability
24.75233
Polar Surface Area
39.94
Rotatable Bonds
4
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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