Molecule

ID:116457

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₄
Molecular Mass
266.29302
Exact Mass
266.12665707
Charge
0
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-8-7-14-6-4-5-9(14)10(15)11(16)17/h4-6,10H,7-8H2,1-3H3,(H,16,17)
InChIKey
QHQCYWJDBHJYAE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1N(CCn2c1ccc2)C(=O)OC(C)(C)C
Isomeric Smiles
N1(C(c2n(ccc2)CC1)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.8588555
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.08861168
LogD (pH = 7.4)
-1.6775981
Log P
1.5567636
Molar Refractivity
67.695
Polarizability
26.364336
Polar Surface Area
71.77
Rotatable Bonds
3
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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