Molecule

ID:72132

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-16-8-4-2-7(3-5-8)9-6-10(15)14-11(12)13-9/h2-5,9H,6H2,1H3,(H3,12,13,14,15)
InChIKey
RSDHVJXAXNUZNU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1CC(=O)NC(=N1)N
Isomeric Smiles
N1C(=NC(CC1=O)c1ccc(cc1)OC)N
Calculated Properties
JChem
Acid pKa
13.387861
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6644736
LogD (pH = 7.4)
0.4139367
Log P
0.48318937
Molar Refractivity
58.6707
Polarizability
22.568636
Polar Surface Area
76.71
Rotatable Bonds
2
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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