Molecule

ID:104360

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)
InChIKey
KBOZNJNHBBROHM-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1[nH]cc2CC(C(=O)O)N
Isomeric Smiles
Cc1cccc2c1[nH]cc2CC(N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6296701
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.57209843
LogD (pH = 7.4)
-0.5755406
Log P
-0.57187486
Molar Refractivity
61.244
Polarizability
24.857859
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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