Molecule

ID:90408

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀N₂O₇
Molecular Mass
400.382
Exact Mass
400.12705099
Charge
0
InChI
InChI=1S/C20H20N2O7/c1-12(10-18(23)29-3)19(24)14-6-9-16(17(11-14)22(26)27)21-20(25)13-4-7-15(28-2)8-5-13/h4-9,11-12H,10H2,1-3H3,(H,21,25)
InChIKey
BVRUHPOPLACNJO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(C(=O)c1ccc(c(c1)[N+](=O)[O-])NC(=O)c1ccc(cc1)OC)C
Isomeric Smiles
O(c1ccc(cc1)C(=O)Nc1ccc(cc1[N+](=O)[O-])C(=O)C(C)CC(=O)OC)C
Calculated Properties
JChem
Acid pKa
8.129375
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.9178665
LogD (pH = 7.4)
2.8485913
Log P
2.9188342
Molar Refractivity
106.0191
Polarizability
39.277016
Polar Surface Area
127.52
Rotatable Bonds
9
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
暂无数据
点击上传数据
References
Bioactivity
Navigation