Molecule

ID:5379

General Information
Structure
MolImage
Molecular Formula
C₁₆H₈F₃N₃O₂S
Molecular Mass
363.3138296
Exact Mass
363.02893217
Charge
0
InChI
InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)
InChIKey
VNGWUVBXUIDQTK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(o1)C#Cc1ccccc1)Sc1nnc([nH]1)C(F)(F)F
Isomeric Smiles
c1ccccc1C#Cc1oc(cc1)C(=O)Sc1[nH]c(C(F)(F)F)nn1
Calculated Properties
JChem
Acid pKa
4.836937
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.516946
LogD (pH = 7.4)
3.1679265
Log P
4.0712748
Molar Refractivity
82.5044
Polarizability
31.11446
Polar Surface Area
71.78
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.9
LOG S
-4.17
Solubility (Water)
2.48e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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