Molecule

ID:12694

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁F₃N₂O₄
Molecular Mass
350.3334496
Exact Mass
350.14534182
Charge
0
InChI
InChI=1S/C13H20N2O2.C2HF3O2/c1-16-12-5-3-4-11(13(12)17-2)10-15-8-6-14-7-9-15;3-2(4,5)1(6)7/h3-5,14H,6-10H2,1-2H3;(H,6,7)
InChIKey
PFRGPSCPKSWUDP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.COc1c(cccc1OC)CN1CCNCC1
Isomeric Smiles
c1c(CN2CCNCC2)c(c(cc1)OC)OC.O=C(O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0663517
LogD (pH = 7.4)
-0.7490092
Log P
1.0633717
Molar Refractivity
68.2825
Polarizability
26.89335
Polar Surface Area
33.73
Rotatable Bonds
5
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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