Molecule

ID:24744

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-8-4-2-5-9-12(8)14-10(13-9)6-3-7-11(15)16/h2,4-5H,3,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKey
SPVVTROJTJLEJZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nc2c([nH]1)cccc2C
Isomeric Smiles
n1c2c([nH]c1CCCC(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
4.5716825
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.924382
LogD (pH = 7.4)
-0.47267523
Log P
0.99950516
Molar Refractivity
59.9447
Polarizability
24.280529
Polar Surface Area
65.98
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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