Molecule

ID:103084

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₆N₂O₄
Molecular Mass
394.46354
Exact Mass
394.18925732
Charge
0
InChI
InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
InChIKey
RRKTZKIUPZVBMF-IBTVXLQLSA-N
Canonic Smiles
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2
Isomeric Smiles
O=C1N2c3cc(OC)c(OC)cc3[C@@]34[C@@H]2[C@@H]2[C@@H](OCC=C5[C@@H]2C[C@@H]3N(CC4)C5)C1
Calculated Properties
JChem
Acid pKa
17.238964
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-2.5058765
LogD (pH = 7.4)
-0.84809655
Log P
0.6111788
Molar Refractivity
107.4341
Polarizability
41.799164
Polar Surface Area
51.24
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation