Molecule

ID:31705

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-2-5-11-13-9-6-3-4-7-10(9)14(11)8-12(15)16/h3-4,6-7H,2,5,8H2,1H3,(H,15,16)
InChIKey
SQKBAAWXVRUDNZ-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc2c(n1CC(=O)O)cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)CCC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.19956
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7194355
LogD (pH = 7.4)
-0.48319763
Log P
0.7887461
Molar Refractivity
59.6184
Polarizability
24.27811
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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