Molecule

ID:28012

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₂N₃OS
Molecular Mass
297.3236264
Exact Mass
297.07473949
Charge
0
InChI
InChI=1S/C13H13F2N3OS/c1-3-6-18-12(16-17-13(18)20)8(2)19-11-5-4-9(14)7-10(11)15/h3-5,7-8H,1,6H2,2H3,(H,17,20)
InChIKey
AIAPXESGIAPXLF-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1ccc(cc1F)F)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(cc(cc1)F)F)C)CC=C
Calculated Properties
JChem
Acid pKa
7.023964
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1085076
LogD (pH = 7.4)
2.6293688
Log P
3.1208436
Molar Refractivity
76.101
Polarizability
27.985111
Polar Surface Area
39.94
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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