Molecule

ID:61882

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-3-16-11(15)9-8(12)7-5-4-6-13-10(7)14(9)2/h4-6H,3,12H2,1-2H3
InChIKey
DQURKRQUKCMFCN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)c2c(n1C)nccc2
Isomeric Smiles
c1(n(c2c(c1N)cccn2)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5463761
LogD (pH = 7.4)
1.5468278
Log P
1.5468336
Molar Refractivity
61.1887
Polarizability
23.152227
Polar Surface Area
70.14
Rotatable Bonds
3
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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