Molecule

ID:62035

General Information
Structure
Molecular Formula
C₁₃H₁₅N₃O₃
Molecular Mass
261.2765
Exact Mass
261.11134136
Charge
0
InChI
InChI=1S/C13H15N3O3/c1-9(7-10(17)8-13(18)19-2)16-12-6-4-3-5-11(12)14-15-16/h3-6,9H,7-8H2,1-2H3
InChIKey
JSIOEIIAMDQQEQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)CC(n1nnc2c1cccc2)C
Isomeric Smiles
n1n(c2c(n1)cccc2)C(CC(=O)CC(=O)OC)C
Calculated Properties
JChem
Acid pKa
10.329176
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1576002
LogD (pH = 7.4)
2.1571
Log P
1.9242773
Molar Refractivity
79.1412
Polarizability
27.50378
Polar Surface Area
74.08
Rotatable Bonds
6
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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