Molecule

ID:60939

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-2-3-6-9-11(15)13-10-7-4-5-8-14(10)12(9)16/h4-5,7-8,15H,2-3,6H2,1H3
InChIKey
DILLAEPULZNINL-UHFFFAOYSA-N
Canonic Smiles
CCCCc1c(O)nc2n(c1=O)cccc2
Isomeric Smiles
n12c(=O)c(c(nc1cccc2)O)CCCC
Calculated Properties
JChem
Acid pKa
7.9655075
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.401818
LogD (pH = 7.4)
2.2988663
Log P
2.4033043
Molar Refractivity
72.3677
Polarizability
23.21004
Polar Surface Area
52.9
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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