Molecule

ID:25062

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-8(2)12-13-9-5-3-4-6-10(9)14(12)7-11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKey
VROCWDFNBDMZGW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(nc2c1cccc2)C(C)C
Isomeric Smiles
n1(c(nc2c1cccc2)C(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.195223
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.83763355
LogD (pH = 7.4)
-0.4251519
Log P
0.9180737
Molar Refractivity
59.5919
Polarizability
24.277903
Polar Surface Area
55.12
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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