Molecule

ID:18835

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄
Molecular Mass
184.14942
Exact Mass
184.04840675
Charge
0
InChI
InChI=1S/C7H8N2O4/c10-5-1-3-9(7(13)8-5)4-2-6(11)12/h1,3H,2,4H2,(H,11,12)(H,8,10,13)
InChIKey
LREWQDQQBBUISJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1ccc(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)n(ccc1=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9688554
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.4560468
LogD (pH = 7.4)
-4.0951343
Log P
-0.9166189
Molar Refractivity
41.65
Polarizability
15.808021
Polar Surface Area
86.71
Rotatable Bonds
3
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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