Molecule

ID:48485

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-3-8-14(9-4-2)11-10(12(15)16)6-5-7-13-11/h3-7H,1-2,8-9H2,(H,15,16)
InChIKey
GJDOEDKEIKLYLP-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ncccc1C(=O)O)CC=C
Isomeric Smiles
c1(c(nccc1)N(CC=C)CC=C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4136257
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.91342473
LogD (pH = 7.4)
0.024068527
Log P
0.9590752
Molar Refractivity
64.2248
Polarizability
23.462471
Polar Surface Area
53.43
Rotatable Bonds
6
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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