Molecule

ID:62581

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₃
Molecular Mass
233.22334
Exact Mass
233.08004123
Charge
0
InChI
InChI=1S/C11H11N3O3/c1-17-11(16)6-8(15)7-14-10-5-3-2-4-9(10)12-13-14/h2-5H,6-7H2,1H3
InChIKey
KTMCAXNSDJUIDR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)Cn1nnc2c1cccc2
Isomeric Smiles
n1n(c2c(n1)cccc2)CC(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
10.602279
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5040156
LogD (pH = 7.4)
1.5037506
Log P
1.2706896
Molar Refractivity
70.023
Polarizability
23.830666
Polar Surface Area
74.08
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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