Molecule

ID:116356

General Information
Structure
Molecular Formula
C₁₃H₁₂F₂N₄S
Molecular Mass
294.3229864
Exact Mass
294.07507384
Charge
0
InChI
InChI=1S/C13H12F2N4S/c14-9-6-10(15)12-11(7-9)20-13(18-12)17-2-1-4-19-5-3-16-8-19/h3,5-8H,1-2,4H2,(H,17,18)
InChIKey
VQFZIGAXXVNPJC-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c2c(c1)sc(n2)NCCCn1cncc1
Isomeric Smiles
n1c2c(sc1NCCCn1cncc1)cc(cc2F)F
Calculated Properties
JChem
Acid pKa
16.05432
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9897807
LogD (pH = 7.4)
2.4541228
Log P
2.5227904
Molar Refractivity
74.0345
Polarizability
27.998411
Polar Surface Area
42.74
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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