Molecule

ID:95721

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClF₃N₄O₂
Molecular Mass
346.6923096
Exact Mass
346.04443792
Charge
0
InChI
InChI=1S/C13H10ClF3N4O2/c14-6-10(22)19-20-12(23)9-7-18-21(11(9)13(15,16)17)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,19,22)(H,20,23)
InChIKey
KSHVIFLVLMXHEF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(c(cn1)C(=O)NNC(=O)CCl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.3538933
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6054233
LogD (pH = 7.4)
0.9276107
Log P
1.6554487
Molar Refractivity
76.9684
Polarizability
28.336588
Polar Surface Area
76.02
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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