Molecule

ID:115183

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₃
Molecular Mass
296.32054
Exact Mass
296.11609238
Charge
0
InChI
InChI=1S/C17H16N2O3/c1-2-21-14-10-6-4-8-12(14)19-17(20)16-15(18)11-7-3-5-9-13(11)22-16/h3-10H,2,18H2,1H3,(H,19,20)
InChIKey
GMELSFDQIKYXNM-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1NC(=O)c1oc2c(c1N)cccc2
Isomeric Smiles
c1(c(c2c(o1)cccc2)N)C(=O)Nc1c(OCC)cccc1
Calculated Properties
JChem
Acid pKa
10.276749
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.164459
LogD (pH = 7.4)
3.1639183
Log P
3.164466
Molar Refractivity
86.2223
Polarizability
32.82173
Polar Surface Area
77.49
Rotatable Bonds
4
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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