Molecule

ID:50987

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)10-8(7-12)9(14(2)3)5-6-13-10/h5-6H,4H2,1-3H3
InChIKey
HALXYCDNIMLBCR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nccc(c1C#N)N(C)C
Isomeric Smiles
c1(c(C(=O)OCC)nccc1N(C)C)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.265319
LogD (pH = 7.4)
1.265842
Log P
1.2658486
Molar Refractivity
60.4532
Polarizability
22.378557
Polar Surface Area
66.22
Rotatable Bonds
4
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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