Molecule

ID:16751

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c1-5-6(4-7(12)13)8(14-2)11-9(10-5)15-3/h4H2,1-3H3,(H,12,13)
InChIKey
AVUVYAUCDBIPHH-UHFFFAOYSA-N
Canonic Smiles
COc1nc(C)c(c(n1)OC)CC(=O)O
Isomeric Smiles
c1(c(nc(nc1C)OC)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6032972
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.4399161
LogD (pH = 7.4)
-2.6560843
Log P
0.23765473
Molar Refractivity
51.8073
Polarizability
19.67795
Polar Surface Area
81.54
Rotatable Bonds
4
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
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References
Bioactivity
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