Molecule

ID:43419

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)9-7(2)13-10-8(12)5-4-6-14(9)10/h4-6H,3,12H2,1-2H3
InChIKey
RWPAXRHWORQNQS-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2n(c1C(=O)OCC)cccc2N
Isomeric Smiles
n12c(c(nc1c(ccc2)N)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.29024976
LogD (pH = 7.4)
0.34158176
Log P
0.34227967
Molar Refractivity
61.8797
Polarizability
22.483377
Polar Surface Area
69.62
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
No Data Available
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Molecule Details
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References
Bioactivity
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