Molecule

ID:58269

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O₃
Molecular Mass
276.29114
Exact Mass
276.12224039
Charge
0
InChI
InChI=1S/C13H16N4O3/c1-13(2,3)7-9(18)14-12-16-15-10-8(11(19)20)5-4-6-17(10)12/h4-6H,7H2,1-3H3,(H,19,20)(H,14,16,18)
InChIKey
JSBSUEZTYBZSKO-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nnc2n1cccc2C(=O)O)CC(C)(C)C
Isomeric Smiles
n12c(c(C(=O)O)ccc2)nnc1NC(=O)CC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.3620026
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0137218
LogD (pH = 7.4)
-2.3058436
Log P
1.1108118
Molar Refractivity
75.9967
Polarizability
27.071304
Polar Surface Area
96.59
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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