Molecule

ID:42767

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(17)15-14-11(16)18-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)(H,15,17)
InChIKey
SBXLAJWMWLOZET-UHFFFAOYSA-N
Canonic Smiles
O=C(NNC(=O)OC(C)(C)C)OCc1ccccc1
Isomeric Smiles
C(=O)(NNC(=O)OCc1ccccc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
10.93866
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.397276
LogD (pH = 7.4)
2.3971667
Log P
2.3972774
Molar Refractivity
68.9972
Polarizability
27.060404
Polar Surface Area
76.66
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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