Molecule

ID:32449

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₅
Molecular Mass
268.26584
Exact Mass
268.10592162
Charge
0
InChI
InChI=1S/C12H16N2O5/c1-12(2,3)19-11(17)14-7-5-13-6-8(18-4)9(7)10(15)16/h5-6H,1-4H3,(H,14,17)(H,15,16)
InChIKey
NFKMWUQJFMOTPS-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1C(=O)O)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
4.2189965
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.14037172
LogD (pH = 7.4)
-1.8582268
Log P
1.1664462
Molar Refractivity
67.9127
Polarizability
25.506975
Polar Surface Area
97.75
Rotatable Bonds
5
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
References
Bioactivity
Navigation