Molecule

ID:61067

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-6-5-7(2)14-10(12-6)9(8(3)13-14)11(15)16-4/h5H,1-4H3
InChIKey
LUXIYYASGSQWJT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)nn2c1nc(C)cc2C
Isomeric Smiles
c12n(nc(c1C(=O)OC)C)c(cc(n2)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1187158
LogD (pH = 7.4)
1.1187508
Log P
1.1187513
Molar Refractivity
70.1316
Polarizability
22.143568
Polar Surface Area
56.49
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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