Molecule

ID:100252

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈F₃N₃
Molecular Mass
309.3294296
Exact Mass
309.14528225
Charge
0
InChI
InChI=1S/C16H18F3N3/c1-11-3-4-13-12(9-11)14(10-15(21-13)16(17,18)19)22-7-2-5-20-6-8-22/h3-4,9-10,20H,2,5-8H2,1H3
InChIKey
NWEBRDKVSKEUNH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCNCCC1
Isomeric Smiles
N1CCN(c2cc(nc3c2cc(cc3)C)C(F)(F)F)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.30191976
LogD (pH = 7.4)
1.3372769
Log P
3.5400958
Molar Refractivity
80.6716
Polarizability
30.782848
Polar Surface Area
28.16
Rotatable Bonds
2
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
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References
Bioactivity
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