Molecule

ID:36754

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁FN₂OS
Molecular Mass
298.3347432
Exact Mass
298.0576122
Charge
0
InChI
InChI=1S/C16H11FN2OS/c17-12-8-6-11(7-9-12)10-14-15(20)19(16(21)18-14)13-4-2-1-3-5-13/h1-10H,(H,18,21)/b14-10+
InChIKey
UMIOKZHDYSQQEI-GXDHUFHOSA-N
Canonic Smiles
Fc1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
Isomeric Smiles
N1(C(=N/C(=C/c2ccc(F)cc2)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.9659214
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9177501
LogD (pH = 7.4)
3.0557058
Log P
4.034958
Molar Refractivity
83.2669
Polarizability
31.05039
Polar Surface Area
32.67
Rotatable Bonds
2
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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