Molecule

ID:38003

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂F₃N₃O₂
Molecular Mass
299.2484896
Exact Mass
299.0881613
Charge
0
InChI
InChI=1S/C13H12F3N3O2/c1-21-12(20)9-6-10-17-8-5-3-2-4-7(8)11(13(14,15)16)19(10)18-9/h6H,2-5H2,1H3
InChIKey
QPCGUDWWXWHTMA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2n(n1)c(c1c(n2)CCCC1)C(F)(F)F
Isomeric Smiles
n12c(c3c(nc1cc(n2)C(=O)OC)CCCC3)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.966319
LogD (pH = 7.4)
2.9663196
Log P
2.9663198
Molar Refractivity
78.3365
Polarizability
24.64632
Polar Surface Area
56.49
Rotatable Bonds
3
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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