Molecule

ID:42996

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₄
Molecular Mass
267.28108
Exact Mass
267.12190604
Charge
0
InChI
InChI=1S/C12H17N3O4/c1-3-18-11(16)14-10(15-12(17)19-4-2)9-6-5-7-13-8-9/h5-8,10H,3-4H2,1-2H3,(H,14,16)(H,15,17)
InChIKey
OJLNBESQHKKMFU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(c1cccnc1)NC(=O)OCC
Isomeric Smiles
C(NC(=O)OCC)(NC(=O)OCC)c1cnccc1
Calculated Properties
JChem
Acid pKa
12.634809
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9463101
LogD (pH = 7.4)
0.9993935
Log P
1.0001274
Molar Refractivity
66.6939
Polarizability
26.202831
Polar Surface Area
89.55
Rotatable Bonds
7
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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