Molecule

ID:38695

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₃NO₄
Molecular Mass
413.46512
Exact Mass
413.16270822
Charge
0
InChI
InChI=1S/C26H23NO4/c28-25(29)24(18-13-16-7-1-2-8-17(16)14-18)27-26(30)31-15-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h1-12,18,23-24H,13-15H2,(H,27,30)(H,28,29)/t24-/m0/s1
InChIKey
PLYYQWWELYJSEB-DEOSSOPVSA-N
Canonic Smiles
O=C(N[C@@H](C1Cc2c(C1)cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)CC(C2)[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8390043
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4517782
LogD (pH = 7.4)
1.8722768
Log P
5.1163116
Molar Refractivity
116.9067
Polarizability
46.55241
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
false
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