Molecule

ID:116404

General Information
Structure
Molecular Formula
C₁₄H₁₄F₂N₄S
Molecular Mass
308.3495664
Exact Mass
308.09072391
Charge
0
InChI
InChI=1S/C14H14F2N4S/c1-8-5-9(2)20(19-8)4-3-17-14-18-13-11(16)6-10(15)7-12(13)21-14/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKey
JHJFMQNSMODGFD-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c2c(c1)sc(n2)NCCn1nc(cc1C)C
Isomeric Smiles
n1c2c(sc1NCCn1nc(cc1C)C)cc(cc2F)F
Calculated Properties
JChem
Acid pKa
15.24156
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1132665
LogD (pH = 7.4)
3.1163764
Log P
3.1164162
Molar Refractivity
89.9622
Polarizability
29.66865
Polar Surface Area
42.74
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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