Molecule

ID:89933

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c1-3-14-8(12)6-7(11-5-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKey
NQKKUSLBNWTXQI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]cnc1C(=O)OCC
Isomeric Smiles
n1c[nH]c(c1C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
5.3300457
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.34755307
LogD (pH = 7.4)
-0.27964488
Log P
0.6811971
Molar Refractivity
52.0661
Polarizability
19.81564
Polar Surface Area
81.28
Rotatable Bonds
6
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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