Molecule

ID:131860

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₆
Molecular Mass
371.38384
Exact Mass
371.1368874
Charge
0
InChI
InChI=1S/C20H21NO6/c22-18(23)12-11-17(19(24)26-13-15-7-3-1-4-8-15)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,22,23)/t17-/m1/s1
InChIKey
VWHKODOUMSMUAF-QGZVFWFLSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COC(=O)[C@@H](CCC(=O)O)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.9137948
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5087143
LogD (pH = 7.4)
-0.105294175
Log P
3.101116
Molar Refractivity
96.3494
Polarizability
37.865612
Polar Surface Area
101.93
Rotatable Bonds
11
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