Molecule

ID:33608

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₃
Molecular Mass
262.26456
Exact Mass
262.10659033
Charge
0
InChI
InChI=1S/C12H14N4O3/c1-12(2,3)10(19)13-11-15-14-8-7(9(17)18)5-4-6-16(8)11/h4-6H,1-3H3,(H,17,18)(H,13,15,19)
InChIKey
RGCJOFDDYORSSU-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1nnc2n1cccc2C(=O)O
Isomeric Smiles
n12c(c(C(=O)O)ccc2)nnc1NC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.3619864
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.94637316
LogD (pH = 7.4)
-2.2391179
Log P
1.1781775
Molar Refractivity
71.4475
Polarizability
25.24533
Polar Surface Area
96.59
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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