Molecule

ID:123085

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₃
Molecular Mass
233.22334
Exact Mass
233.08004123
Charge
0
InChI
InChI=1S/C11H11N3O3/c1-17-8-4-2-3-6-9(8)13-5-7(10(6)15)11(16)14-12/h2-5H,12H2,1H3,(H,13,15)(H,14,16)
InChIKey
CWZIZAAPVWDQJT-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1ncc(c2O)C(=O)NN
Isomeric Smiles
c1(c(c2c(nc1)c(OC)ccc2)O)C(=O)NN
Calculated Properties
JChem
Acid pKa
9.136951
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.87339616
LogD (pH = 7.4)
0.8660967
Log P
0.8738285
Molar Refractivity
61.9859
Polarizability
24.335478
Polar Surface Area
97.47
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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