Molecule

ID:31023

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-3-13-8(12)6(11)7-9-4-5-10(7)2/h4-5H,3H2,1-2H3
InChIKey
UFHSIGMMKGIGDH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)c1nccn1C
Isomeric Smiles
c1(C(=O)C(=O)OCC)n(ccn1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7055895
LogD (pH = 7.4)
0.70922714
Log P
0.70927376
Molar Refractivity
45.1021
Polarizability
17.186962
Polar Surface Area
61.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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