Molecule

ID:33776

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c1-6-7(2)13-15(8(6)3)5-10-9(4)18-14-11(10)12(16)17/h5H2,1-4H3,(H,16,17)
InChIKey
QVULFZMFIPACCU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1Cn1nc(c(c1C)C)C)C
Isomeric Smiles
c1(c(noc1C)C(=O)O)Cn1nc(c(c1C)C)C
Calculated Properties
JChem
Acid pKa
3.8159456
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.24633451
LogD (pH = 7.4)
-1.737283
Log P
1.0481781
Molar Refractivity
77.8323
Polarizability
23.96745
Polar Surface Area
81.15
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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