Molecule

ID:41947

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-6-5-8(7-13-9)10(15)17-4/h5-7H,1-4H3,(H,13,14,16)
InChIKey
KHMRKCRGUHPQLA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(nc1)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1ncc(C(=O)OC)cc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.749953
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.264382
LogD (pH = 7.4)
2.264466
Log P
2.2644691
Molar Refractivity
66.5321
Polarizability
25.01558
Polar Surface Area
77.52
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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