Molecule

ID:53661

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₃
Molecular Mass
288.3416
Exact Mass
288.14739251
Charge
0
InChI
InChI=1S/C16H20N2O3/c1-11-9-12(10-19)17-18(11)14-8-6-5-7-13(14)15(20)21-16(2,3)4/h5-9,19H,10H2,1-4H3
InChIKey
JSUMGDDPPJMABB-UHFFFAOYSA-N
Canonic Smiles
OCc1nn(c(c1)C)c1ccccc1C(=O)OC(C)(C)C
Isomeric Smiles
n1(nc(cc1C)CO)c1c(C(=O)OC(C)(C)C)cccc1
Calculated Properties
JChem
Acid pKa
14.078002
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6301525
LogD (pH = 7.4)
2.630184
Log P
2.6301844
Molar Refractivity
81.694
Polarizability
31.573856
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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