Molecule

ID:115466

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₃
Molecular Mass
264.28044
Exact Mass
264.12224039
Charge
0
InChI
InChI=1S/C12H16N4O3/c1-12(2,3)16-10-8(6-14-16)11(19)15(7-13-10)5-4-9(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKey
RADJRQSZXBYAED-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cnc2c(c1=O)cnn2C(C)(C)C
Isomeric Smiles
c12c(c(=O)n(cn2)CCC(=O)O)cnn1C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.2412512
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0040977
LogD (pH = 7.4)
-3.2034063
Log P
0.23452462
Molar Refractivity
80.5424
Polarizability
25.244377
Polar Surface Area
87.79
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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