Molecule

ID:10137

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c1-14-7-5-8(15-2)11-6(10-7)3-4-9(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKey
SDYFADHIGDAJDG-UHFFFAOYSA-N
Canonic Smiles
COc1nc(CCC(=O)O)nc(c1)OC
Isomeric Smiles
c1c(nc(nc1OC)CCC(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.3192239
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.01767
LogD (pH = 7.4)
-2.2714486
Log P
0.9507839
Molar Refractivity
51.7934
Polarizability
19.74557
Polar Surface Area
81.54
Rotatable Bonds
5
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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