Molecule

ID:2625

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃F₃N₄S
Molecular Mass
350.3614296
Exact Mass
350.0813021
Charge
0
InChI
InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)
InChIKey
MEZFDQUDLQCVNX-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)C(F)(F)F)C
Isomeric Smiles
FC(F)(F)c1ccc(cc1)Nc1nccc(n1)c1sc(nc1C)C
Calculated Properties
JChem
Acid pKa
13.067006
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9886572
LogD (pH = 7.4)
3.9892962
Log P
3.9893053
Molar Refractivity
85.9171
Polarizability
32.559685
Polar Surface Area
50.7
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.62
LOG S
-5.19
Solubility (Water)
2.24e-03 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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