Molecule

ID:59563

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c17-13(18)8-2-1-5-9-16-10-15-12-7-4-3-6-11(12)14(16)19/h3-4,6-7,10H,1-2,5,8-9H2,(H,17,18)
InChIKey
UKWYDYWBVOVLJW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCn1cnc2c(c1=O)cccc2
Isomeric Smiles
c1(=O)n(cnc2c1cccc2)CCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9456654
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.21204424
LogD (pH = 7.4)
-1.3839104
Log P
1.4203151
Molar Refractivity
72.5371
Polarizability
26.571484
Polar Surface Area
69.97
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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