Molecule

ID:36925

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁FN₂O₃S
Molecular Mass
318.3228432
Exact Mass
318.04744144
Charge
0
InChI
InChI=1S/C15H11FN2O3S/c1-21-15(20)13-11(9-2-4-10(16)5-3-9)8-22-14(13)18-12(19)6-7-17/h2-5,8H,6H2,1H3,(H,18,19)
InChIKey
QQXCGYUHUVLFML-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1scc(c1C(=O)OC)c1ccc(cc1)F
Isomeric Smiles
c1(c(csc1NC(=O)CC#N)c1ccc(cc1)F)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.927436
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5509603
LogD (pH = 7.4)
3.5497525
Log P
3.5509758
Molar Refractivity
79.888
Polarizability
30.663055
Polar Surface Area
79.19
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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