Molecule

ID:10136

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄
Molecular Mass
184.14942
Exact Mass
184.04840675
Charge
0
InChI
InChI=1S/C7H8N2O4/c1-12-5-3-4(6(10)11)8-7(9-5)13-2/h3H,1-2H3,(H,10,11)
InChIKey
APCAETLUMQRTDK-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)nc(c1)C(=O)O
Isomeric Smiles
c1c(nc(nc1OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4754505
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.0936012
LogD (pH = 7.4)
-2.3659635
Log P
1.0510697
Molar Refractivity
42.7924
Polarizability
16.111515
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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