Molecule

ID:136353

General Information
Structure
Molecular Formula
C₁₄H₁₄F₃N₃O₃
Molecular Mass
329.2744696
Exact Mass
329.09872598
Charge
0
InChI
InChI=1S/C12H13N3O.C2HF3O2/c1-2-5-9(6-3-1)11-14-12(16-15-11)10-7-4-8-13-10;3-2(4,5)1(6)7/h1-3,5-6,10,13H,4,7-8H2;(H,6,7)
InChIKey
XCBHREWNSSKKQF-UHFFFAOYSA-N
Canonic Smiles
C1CNC(C1)c1onc(n1)c1ccccc1.OC(=O)C(F)(F)F
Isomeric Smiles
c1ccc(cc1)c1nc(on1)C1CCCN1.C(=O)(C(F)(F)F)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3839458
LogD (pH = 7.4)
1.3502028
Log P
2.389172
Molar Refractivity
71.9465
Polarizability
23.875177
Polar Surface Area
50.95
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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