Molecule

ID:11003

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-2-10-12-8-5-3-4-6-9(8)13(10)7-11(14)15/h3-6H,2,7H2,1H3,(H,14,15)
InChIKey
AIOOJAWBQBWGRB-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2c(n1CC(=O)O)cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)CC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.1318345
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.24233223
LogD (pH = 7.4)
-0.9422412
Log P
0.31172666
Molar Refractivity
55.0174
Polarizability
22.435656
Polar Surface Area
55.12
Rotatable Bonds
3
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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