Molecule

ID:39651

General Information
Structure
Molecular Formula
C₁₁H₉ClF₃N₃O₃
Molecular Mass
323.6556696
Exact Mass
323.0284535
Charge
0
InChI
InChI=1S/C11H9ClF3N3O3/c12-7-1-5(11(13,14)15)3-16-9(7)17-4-6-2-8(10(19)20)18-21-6/h1,3,6H,2,4H2,(H,16,17)(H,19,20)
InChIKey
XEUXXUZFASVGLQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
C1(=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8907082
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.121269286
LogD (pH = 7.4)
-0.88931173
Log P
1.5846603
Molar Refractivity
67.3221
Polarizability
24.505243
Polar Surface Area
83.81
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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