Molecule

ID:12652

General Information
Structure
Molecular Formula
C₁₈H₂₀FNO₆
Molecular Mass
365.3529032
Exact Mass
365.12746559
Charge
0
InChI
InChI=1S/C16H18FNO2.C2H2O4/c1-19-15-5-3-4-13(16(15)20-2)11-18-10-12-6-8-14(17)9-7-12;3-1(4)2(5)6/h3-9,18H,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
SYUHMQFKPHXDQG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COc1cccc(c1OC)CNCc1ccc(cc1)F
Isomeric Smiles
c1cc(c(c(c1)CNCc1ccc(cc1)F)OC)OC.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.47377393
LogD (pH = 7.4)
2.2005062
Log P
3.0834272
Molar Refractivity
77.0614
Polarizability
29.810799
Polar Surface Area
30.49
Rotatable Bonds
7
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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