Molecule

ID:47416

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClF₃N₂O₃
Molecular Mass
326.6993696
Exact Mass
326.06450466
Charge
0
InChI
InChI=1S/C12H13F3N2O3.ClH/c13-12(14,15)8-3-4-11(10(6-8)17(18)19)20-9-2-1-5-16-7-9;/h3-4,6,9,16H,1-2,5,7H2;1H
InChIKey
QFKNDEGULPSJFH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1OC1CCCNC1)C(F)(F)F.Cl
Isomeric Smiles
c1([N+](=O)[O-])cc(C(F)(F)F)ccc1OC1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.41244978
LogD (pH = 7.4)
0.79815817
Log P
2.7345684
Molar Refractivity
65.7552
Polarizability
24.171926
Polar Surface Area
67.08
Rotatable Bonds
4
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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