Molecule

ID:11320

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c1-2-3-8-16-14(19)11-7-5-4-6-10(11)12(15-16)9-13(17)18/h4-7H,2-3,8-9H2,1H3,(H,17,18)
InChIKey
ZMQWJNOZJWXYCW-UHFFFAOYSA-N
Canonic Smiles
CCCCn1nc(CC(=O)O)c2c(c1=O)cccc2
Isomeric Smiles
n1n(c(=O)c2c(c1CC(=O)O)cccc2)CCCC
Calculated Properties
JChem
Acid pKa
3.9755378
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7418269
LogD (pH = 7.4)
-0.8981114
Log P
2.2748377
Molar Refractivity
71.1107
Polarizability
26.577194
Polar Surface Area
69.97
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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