Molecule

ID:11595

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁F₃N₂O₃
Molecular Mass
394.3875496
Exact Mass
394.1504272
Charge
0
InChI
InChI=1S/C18H20N2O.C2HF3O2/c21-18(20-13-11-19-12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16;3-2(4,5)1(6)7/h1-10,17,19H,11-14H2;(H,6,7)
InChIKey
XTLPASSNHDZTMV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.O=C(C(c1ccccc1)c1ccccc1)N1CCNCC1
Isomeric Smiles
C(=O)(N1CCNCC1)C(c1ccccc1)c1ccccc1.OC(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.11741197
LogD (pH = 7.4)
1.831458
Log P
2.3922656
Molar Refractivity
84.4061
Polarizability
33.002247
Polar Surface Area
32.34
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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