Molecule

ID:6319

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈F₃N₃O₃
Molecular Mass
381.3490296
Exact Mass
381.13002611
Charge
0
InChI
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
InChIKey
KQOXLKOJHVFTRN-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F
Isomeric Smiles
o1nc(C)cc1CCCOc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.0391607
LogD (pH = 7.4)
5.03922
Log P
5.0392203
Molar Refractivity
104.1153
Polarizability
33.92289
Polar Surface Area
74.18
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.7
LOG S
-4.24
Solubility (Water)
2.19e-02 g/l
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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