Molecule

ID:113588

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅NO₃
Molecular Mass
327.4174
Exact Mass
327.18344367
Charge
0
InChI
InChI=1S/C20H25NO3/c1-4-14-5-7-16(8-6-14)24-13-18-17-12-20(23-3)19(22-2)11-15(17)9-10-21-18/h5-8,11-12,18,21H,4,9-10,13H2,1-3H3
InChIKey
HBKJSUGNEQQQMA-UHFFFAOYSA-N
Canonic Smiles
COc1cc2C(NCCc2cc1OC)COc1ccc(cc1)CC
Isomeric Smiles
c12cc(c(cc1CCNC2COc1ccc(cc1)CC)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.016683
LogD (pH = 7.4)
2.6341965
Log P
3.9179473
Molar Refractivity
95.4066
Polarizability
37.326115
Polar Surface Area
39.72
Rotatable Bonds
6
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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