Molecule

ID:39031

General Information
Structure
Molecular Formula
C₂₄H₂₀N₂O₆
Molecular Mass
432.4254
Exact Mass
432.13213637
Charge
0
InChI
InChI=1S/C24H20N2O6/c27-23(28)21(13-15-7-1-6-12-22(15)26(30)31)25-24(29)32-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,29)(H,27,28)/t21-/m0/s1
InChIKey
KVLRWXBYPKSBFY-NRFANRHFSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccccc1[N+](=O)[O-])OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.240166
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4021494
LogD (pH = 7.4)
1.2035241
Log P
4.641628
Molar Refractivity
116.5208
Polarizability
45.451214
Polar Surface Area
121.45
Rotatable Bonds
8
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