Molecule

ID:104359

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)
InChIKey
FPJGLSZLQLNZIW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1c[nH]c2c1c(C)ccc2)N
Isomeric Smiles
Cc1cccc2c1c(CC(N)C(=O)O)c[nH]2
Calculated Properties
JChem
Acid pKa
2.6208205
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.5720785
LogD (pH = 7.4)
-0.575654
Log P
-0.5718651
Molar Refractivity
61.244
Polarizability
24.85711
Polar Surface Area
79.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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