Molecule

ID:18649

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-7-5-8(2)12-9(6-7)13-10(14-12)3-4-11(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
GWBPWCASJGEFLO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c([nH]1)c(C)cc(c2)C
Isomeric Smiles
n1c2c([nH]c1CCC(=O)O)c(cc(c2)C)C
Calculated Properties
JChem
Acid pKa
4.574988
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.75734335
LogD (pH = 7.4)
-0.19515602
Log P
0.7903841
Molar Refractivity
60.3849
Polarizability
24.200193
Polar Surface Area
65.98
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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