Molecule

ID:38157

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁F₃N₂O₃
Molecular Mass
228.1690496
Exact Mass
228.07217688
Charge
0
InChI
InChI=1S/C5H10N2O.C2HF3O2/c1-7-3-2-6-4-5(7)8;3-2(4,5)1(6)7/h6H,2-4H2,1H3;(H,6,7)
InChIKey
IGKQGGBDLSXHJP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.O=C1CNCCN1C
Isomeric Smiles
C1CNCC(=O)N1C.O=C(O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.8026
LogD (pH = 7.4)
-1.4073303
Log P
-1.2460105
Molar Refractivity
30.4246
Polarizability
11.95924
Polar Surface Area
32.34
Rotatable Bonds
1
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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