Molecule

ID:10507

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(7(10)11)6(13-2)9-8-5/h3H,1-2H3,(H,10,11)
InChIKey
ONEYDHWMGJRWEV-UHFFFAOYSA-N
Canonic Smiles
COc1nnc(c(c1)C(=O)O)OC
Isomeric Smiles
c1(nnc(c(c1)C(=O)O)OC)OC
Calculated Properties
JChem
Acid pKa
4.3476634
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.8731111
LogD (pH = 7.4)
-2.6208262
Log P
0.30695888
Molar Refractivity
44.574
Polarizability
16.112196
Polar Surface Area
81.54
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
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Molecule Details
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References
Bioactivity
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