Molecule

ID:62027

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c1-15-10(14)5-9(13)8-4-7(11-12-8)6-2-3-6/h4,6H,2-3,5H2,1H3,(H,11,12)
InChIKey
PEEXOYAYXUNHRY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1[nH]nc(c1)C1CC1
Isomeric Smiles
c1(cc(n[nH]1)C1CC1)C(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
9.823705
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7042728
LogD (pH = 7.4)
0.70276487
Log P
0.70436734
Molar Refractivity
53.1296
Polarizability
20.12004
Polar Surface Area
72.05
Rotatable Bonds
5
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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