Molecule
ID:39233
General Information
Molecular Formula
C₃₃H₂₈N₂O₅
Molecular Mass
532.58582
Exact Mass
532.19982201
Charge
0
InChI
InChI=1S/C33H28N2O5/c36-32(37)31(16-22-18-34-30-15-14-23(17-28(22)30)39-19-21-8-2-1-3-9-21)35-33(38)40-20-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h1-15,17-18,29,31,34H,16,19-20H2,(H,35,38)(H,36,37)
InChIKey
AAALCSXQUBDIHN-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(OCc1ccccc1)cc2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.7226925
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.590325
LogD (pH = 7.4)
3.071019
Log P
6.3672075
Molar Refractivity
151.3584
Polarizability
60.934505
Polar Surface Area
100.65
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...