Molecule

ID:16065

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKey
WIKFGRIKIICZOF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c(n1C)cccc2
Isomeric Smiles
c1(nc2c(n1C)cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4035153
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.246978
LogD (pH = 7.4)
-1.3456547
Log P
0.43624523
Molar Refractivity
55.1992
Polarizability
22.434986
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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