Molecule

ID:87155

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-4-16-11(15)9-6-12-10-5-7(2)13-14(10)8(9)3/h5-6H,4H2,1-3H3
InChIKey
NPHJHMNEJZRHGG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2n(c1C)nc(c2)C
Isomeric Smiles
n1c(cc2n1c(c(cn2)C(=O)OCC)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3438587
LogD (pH = 7.4)
1.3441849
Log P
1.344189
Molar Refractivity
70.2887
Polarizability
22.21045
Polar Surface Area
56.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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