Molecule

ID:63685

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)14-9-5-8(6-13-7-9)10(15)17-4/h5-7H,1-4H3,(H,14,16)
InChIKey
DWQMWYMMDOSOEP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cncc(c1)NC(=O)OC(C)(C)C
Isomeric Smiles
n1cc(cc(C(=O)OC)c1)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.179368
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6696917
LogD (pH = 7.4)
1.6700007
Log P
1.6700115
Molar Refractivity
66.2186
Polarizability
25.012972
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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