Molecule

ID:40547

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇FN₂OS
Molecular Mass
246.2601832
Exact Mass
246.02631207
Charge
0
InChI
InChI=1S/C12H7FN2OS/c13-9-4-2-1-3-8(9)11-10(7-16)15-5-6-17-12(15)14-11/h1-7H
InChIKey
RZZWUVQMYIDSNM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(nc2n1ccs2)c1ccccc1F
Isomeric Smiles
c1(nc2n(c1C=O)ccs2)c1c(F)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5066655
LogD (pH = 7.4)
2.5067983
Log P
2.5068
Molar Refractivity
74.9545
Polarizability
24.502565
Polar Surface Area
34.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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