Molecule

ID:31770

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-5(2)8-4-7(11(14)15)9-6(3)13-16-10(9)12-8/h4-5H,1-3H3,(H,14,15)
InChIKey
RILQHLKPPRZHAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1c(C)no2)C(C)C
Isomeric Smiles
c12c(c(cc(n1)C(C)C)C(=O)O)c(no2)C
Calculated Properties
JChem
Acid pKa
3.4867313
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.33427185
LogD (pH = 7.4)
-1.7090464
Log P
1.6703041
Molar Refractivity
57.264
Polarizability
21.862148
Polar Surface Area
76.22
Rotatable Bonds
2
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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