Molecule

ID:17299

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey
CTIQZKAWWUSNIN-UHFFFAOYSA-N
Canonic Smiles
COc1nc2ccccc2nc1CCC(=O)O
Isomeric Smiles
n1c(c(nc2c1cccc2)CCC(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.9454098
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.12965797
LogD (pH = 7.4)
-1.497706
Log P
1.6920975
Molar Refractivity
59.7119
Polarizability
24.609856
Polar Surface Area
72.31
Rotatable Bonds
4
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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