Molecule

ID:87291

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₄
Molecular Mass
255.27038
Exact Mass
255.12190604
Charge
0
InChI
InChI=1S/C11H17N3O4/c1-11(2,3)18-10(16)13-6-8-12-5-7(14-8)9(15)17-4/h5H,6H2,1-4H3,(H,12,14)(H,13,16)
InChIKey
NQUQHYYZENIHCX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c[nH]c(n1)CNC(=O)OC(C)(C)C
Isomeric Smiles
[nH]1c(nc(c1)C(=O)OC)CNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.91403
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7316065
LogD (pH = 7.4)
0.7224898
Log P
0.7351354
Molar Refractivity
63.3395
Polarizability
24.634764
Polar Surface Area
93.31
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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