Molecule

ID:96604

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈F₃N₃O₂
Molecular Mass
365.3496296
Exact Mass
365.13511149
Charge
0
InChI
InChI=1S/C18H18F3N3O2/c1-26-14-5-2-4-13(12-14)17(25)24-10-8-23(9-11-24)16-15(18(19,20)21)6-3-7-22-16/h2-7,12H,8-11H2,1H3
InChIKey
PCQRKKXKEIAJFD-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
Isomeric Smiles
N1(c2ncccc2C(F)(F)F)CCN(C(=O)c2cc(ccc2)OC)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.832643
LogD (pH = 7.4)
3.1015222
Log P
3.1064403
Molar Refractivity
92.0719
Polarizability
33.279804
Polar Surface Area
45.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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