Molecule
ID:15951
General Information
Molecular Formula
C₂₀H₁₆O₉
Molecular Mass
400.33564
Exact Mass
400.07943209
Charge
0
InChI
InChI=1S/C20H16O9/c1-9(21)25-17-5-13-14-6-18(26-10(2)22)20(28-12(4)24)8-16(14)29-15(13)7-19(17)27-11(3)23/h5-8H,1-4H3
InChIKey
NFADNKIYRPQYJZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1cc2c(cc1OC(=O)C)oc1c2cc(OC(=O)C)c(c1)OC(=O)C
Isomeric Smiles
c1(c(cc2c(c1)oc1c2cc(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.580291
LogD (pH = 7.4)
1.580291
Log P
1.580291
Molar Refractivity
95.7564
Polarizability
39.980587
Polar Surface Area
118.34
Rotatable Bonds
8
Lipinski's Rule of Five
true
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...