Molecule

ID:5822

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂O₅
Molecular Mass
302.28206
Exact Mass
302.09027156
Charge
0
InChI
InChI=1S/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
InChIKey
OUUSCQGLQHBVJX-WUKNDPDISA-N
Canonic Smiles
COc1cc(/N=N/c2ccccc2C(=O)O)cc(c1O)OC
Isomeric Smiles
c1(c(cccc1)C(=O)O)/N=N/c1cc(c(c(c1)OC)O)OC
Calculated Properties
JChem
Acid pKa
3.3579946
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.2892989
LogD (pH = 7.4)
-0.046083704
Log P
3.4178145
Molar Refractivity
82.5405
Polarizability
29.603415
Polar Surface Area
100.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.3
LOG S
-3.57
Solubility (Water)
8.05e-02 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