Molecule

ID:27827

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀FN₃S
Molecular Mass
235.2806032
Exact Mass
235.05794656
Charge
0
InChI
InChI=1S/C11H10FN3S/c1-2-7-15-10(13-14-11(15)16)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H,14,16)
InChIKey
DMSRFFUUYVAHRE-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1ccc(cc1)F
Isomeric Smiles
n1(c(nnc1S)c1ccc(cc1)F)CC=C
Calculated Properties
JChem
Acid pKa
7.563511
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.790518
LogD (pH = 7.4)
2.5782826
Log P
2.7941794
Molar Refractivity
76.0895
Polarizability
24.531767
Polar Surface Area
30.71
Rotatable Bonds
3
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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