Molecule

ID:115402

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c1-4-7-6-13-10-8(9(7)18-5-2)11(16)14-12(17)15(10)3/h6H,4-5H2,1-3H3,(H,14,16,17)
InChIKey
WYLCVXHWMBVNCR-UHFFFAOYSA-N
Canonic Smiles
CCOc1c(CC)cnc2c1c(=O)[nH]c(=O)n2C
Isomeric Smiles
c12n(c(=O)[nH]c(=O)c1c(c(cn2)CC)OCC)C
Calculated Properties
JChem
Acid pKa
8.941216
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1428578
LogD (pH = 7.4)
1.1327268
Log P
1.1449255
Molar Refractivity
65.9026
Polarizability
24.45741
Polar Surface Area
71.53
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
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Molecule Details
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References
Bioactivity
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