Molecule

ID:33743

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c1-3-13-15-6-7-16(13)9-11-8-10(14(17)18)4-5-12(11)19-2/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKey
PTAMACAERNFZKK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1ccnc1CC)C(=O)O
Isomeric Smiles
n1(c(ncc1)CC)Cc1cc(C(=O)O)ccc1OC
Calculated Properties
JChem
Acid pKa
4.3339887
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.84379405
LogD (pH = 7.4)
0.41851893
Log P
0.81362045
Molar Refractivity
71.3091
Polarizability
26.96228
Polar Surface Area
64.35
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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