Molecule

ID:43455

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₂O₃
Molecular Mass
260.1693896
Exact Mass
260.04087675
Charge
0
InChI
InChI=1S/C10H7F3N2O3/c1-18-9-4-6(2-3-14)8(15(16)17)5-7(9)10(11,12)13/h4-5H,2H2,1H3
InChIKey
IANAREFPKLOIAF-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(OC)c(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(cc(c(cc1[N+](=O)[O-])C(F)(F)F)OC)CC#N
Calculated Properties
JChem
Acid pKa
10.554289
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3291006
LogD (pH = 7.4)
2.3288004
Log P
2.3291044
Molar Refractivity
56.1065
Polarizability
19.714638
Polar Surface Area
78.84
Rotatable Bonds
4
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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