Molecule

ID:96811

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃N₂O₃
Molecular Mass
288.2225496
Exact Mass
288.07217688
Charge
0
InChI
InChI=1S/C12H11F3N2O3/c1-11(2)6-16(10(11)18)8-4-3-7(12(13,14)15)5-9(8)17(19)20/h3-5H,6H2,1-2H3
InChIKey
HBYVRAUVTHVMPD-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CC1(C)C)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
N1(c2ccc(cc2[N+](=O)[O-])C(F)(F)F)CC(C1=O)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9301972
LogD (pH = 7.4)
2.9301972
Log P
2.9301972
Molar Refractivity
64.5511
Polarizability
23.242884
Polar Surface Area
66.13
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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