Molecule

ID:106687

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₄
Molecular Mass
200.19188
Exact Mass
200.07970687
Charge
0
InChI
InChI=1S/C8H12N2O4/c1-3-5(11)9-7(13)8(14)10-6(12)4-2/h3-4,7-8,13-14H,1-2H2,(H,9,11)(H,10,12)
InChIKey
ZMLXKXHICXTSDM-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)NC(C(NC(=O)C=C)O)O
Isomeric Smiles
OC(NC(=O)C=C)C(O)NC(=O)C=C
Calculated Properties
JChem
Acid pKa
11.464695
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.000612
LogD (pH = 7.4)
-1.0006455
Log P
-1.0006113
Molar Refractivity
48.1114
Polarizability
18.758928
Polar Surface Area
98.66
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...