Molecule

ID:61873

General Information
Structure
Molecular Formula
C₁₄H₂₂N₂O₃
Molecular Mass
266.33608
Exact Mass
266.16304257
Charge
0
InChI
InChI=1S/C14H22N2O3/c1-18-12-4-3-11(9-13(12)19-2)16-10-14(17)5-7-15-8-6-14/h3-4,9,15-17H,5-8,10H2,1-2H3
InChIKey
WBLBTNJLRSTNFA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NCC2(O)CCNCC2)ccc1OC
Isomeric Smiles
c1(cc(NCC2(CCNCC2)O)ccc1OC)OC
Calculated Properties
JChem
Acid pKa
14.326184
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.293703
LogD (pH = 7.4)
-2.2552848
Log P
0.008106303
Molar Refractivity
75.5165
Polarizability
28.97466
Polar Surface Area
62.75
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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