Molecule

ID:28056

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄FN₃OS
Molecular Mass
267.3224632
Exact Mass
267.0841613
Charge
0
InChI
InChI=1S/C12H14FN3OS/c1-3-16-11(14-15-12(16)18)8(2)17-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,15,18)
InChIKey
LRZFYXLDPCBIEJ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1ccc(cc1)F)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(F)cc1)C)CC
Calculated Properties
JChem
Acid pKa
7.3181596
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.597377
LogD (pH = 7.4)
2.2790442
Log P
2.6037
Molar Refractivity
71.4705
Polarizability
26.582031
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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