Molecule

ID:15518

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄
Molecular Mass
184.14942
Exact Mass
184.04840675
Charge
0
InChI
InChI=1S/C7H8N2O4/c1-12-4-3-5(13-2)9-6(8-4)7(10)11/h3H,1-2H3,(H,10,11)
InChIKey
PRXXMEMJCXTHTP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)C(=O)O
Isomeric Smiles
c1(nc(cc(n1)OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8497124
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.998794
LogD (pH = 7.4)
-2.4082024
Log P
1.1737928
Molar Refractivity
43.1928
Polarizability
16.110916
Polar Surface Area
81.54
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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