Molecule

ID:3671

General Information
Structure
Molecular Formula
C₂₁H₁₄N₂O₈
Molecular Mass
422.34446
Exact Mass
422.07501542
Charge
0
InChI
InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)
InChIKey
NAQUAVBNIYTIIS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)[N+](=O)[O-])Nc1ccccc1Oc1ccc(c(c1)C(=O)O)C(=O)O
Isomeric Smiles
c1cc(cc(c1C(=O)O)C(=O)O)Oc1c(cccc1)NC(=O)c1cc(ccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.835785
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
0.92271644
LogD (pH = 7.4)
-1.5432515
Log P
3.8205678
Molar Refractivity
109.6694
Polarizability
39.92084
Polar Surface Area
158.75
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.09
LOG S
-5.26
Solubility (Water)
2.35e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation