Molecule

ID:38598

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀N₄O₈
Molecular Mass
492.4376
Exact Mass
492.12811362
Charge
0
InChI
InChI=1S/C24H20N4O8/c29-23(30)21(12-25-20-10-9-14(27(32)33)11-22(20)28(34)35)26-24(31)36-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,25H,12-13H2,(H,26,31)(H,29,30)/t21-/m0/s1
InChIKey
GLJCJFFDYXFRQX-NRFANRHFSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
2.8520684
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
1.8976699
LogD (pH = 7.4)
1.0032399
Log P
4.4929767
Molar Refractivity
128.7607
Polarizability
48.536716
Polar Surface Area
179.3
Rotatable Bonds
10
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