Molecule

ID:94068

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃F₃N₂O₃
Molecular Mass
254.2063296
Exact Mass
254.08782695
Charge
0
InChI
InChI=1S/C7H12N2O.C2HF3O2/c1-5(2)7-3-6(4-8)10-9-7;3-2(4,5)1(6)7/h3,5H,4,8H2,1-2H3;(H,6,7)
InChIKey
RWTUDSFODWLYGU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.NCc1onc(c1)C(C)C
Isomeric Smiles
n1c(C(C)C)cc(o1)CN.O=C(C(F)(F)F)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4274963
LogD (pH = 7.4)
0.2491784
Log P
0.7584531
Molar Refractivity
39.6438
Polarizability
15.12168
Polar Surface Area
52.05
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
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References
Bioactivity
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