Molecule

ID:11222

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c1-2-5-12-15-10-6-3-4-7-11(10)16(12)13(17)8-9-14(18)19/h3-4,6-7H,2,5,8-9H2,1H3,(H,18,19)
InChIKey
MLJSPQQAQKHQTP-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc2c(n1C(=O)CCC(=O)O)cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)CCC)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3096366
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4498007
LogD (pH = 7.4)
-1.2887634
Log P
1.672345
Molar Refractivity
68.8007
Polarizability
28.02309
Polar Surface Area
72.19
Rotatable Bonds
5
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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