Molecule

ID:112226

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₄
Molecular Mass
196.16012
Exact Mass
196.04840675
Charge
0
InChI
InChI=1S/C8H8N2O4/c9-3-1-7(11)13-5-6-14-8(12)2-4-10/h1-2,5-6H2
InChIKey
UASCOHMZKHIVQW-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)OCCOC(=O)CC#N
Isomeric Smiles
O=C(CC#N)OCCOC(=O)CC#N
Calculated Properties
JChem
Acid pKa
13.519869
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.1927403
LogD (pH = 7.4)
-0.19274063
Log P
-0.42607364
Molar Refractivity
43.5034
Polarizability
16.907597
Polar Surface Area
100.18
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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