Molecule

ID:52847

General Information
Structure
Molecular Formula
C₇H₈N₂O₄
Molecular Mass
184.14942
Exact Mass
184.04840675
Charge
0
InChI
InChI=1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9)
InChIKey
CUIWFAXEALIQJS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]cnc1C(=O)OC
Isomeric Smiles
c1nc(c([nH]1)C(=O)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
5.343546
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3598002
LogD (pH = 7.4)
-0.99232036
Log P
-0.03241883
Molar Refractivity
42.5689
Polarizability
16.188509
Polar Surface Area
81.28
Rotatable Bonds
4
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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