Molecule

ID:36753

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁FN₂OS
Molecular Mass
298.3347432
Exact Mass
298.0576122
Charge
0
InChI
InChI=1S/C16H11FN2OS/c17-13-9-5-4-6-11(13)10-14-15(20)19(16(21)18-14)12-7-2-1-3-8-12/h1-10H,(H,18,21)/b14-10+
InChIKey
WKOCWJGBOWRSHS-GXDHUFHOSA-N
Canonic Smiles
SC1=N/C(=C/c2ccccc2F)/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2c(F)cccc2)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.9748483
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9197955
LogD (pH = 7.4)
3.0584276
Log P
4.034958
Molar Refractivity
83.2669
Polarizability
31.052732
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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