Molecule

ID:16698

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃
Molecular Mass
247.24992
Exact Mass
247.09569129
Charge
0
InChI
InChI=1S/C12H13N3O3/c1-7(16)10(12(17)18)15-11-8-4-2-3-5-9(8)13-6-14-11/h2-7,10,16H,1H3,(H,17,18)(H,13,14,15)
InChIKey
NROFYKYFZXZFBE-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)Nc1ncnc2c1cccc2)O
Isomeric Smiles
c12c(NC(C(C)O)C(=O)O)ncnc1cccc2
Calculated Properties
JChem
Acid pKa
3.6072705
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.880307
LogD (pH = 7.4)
-2.3550825
Log P
-0.33530313
Molar Refractivity
65.8488
Polarizability
25.690584
Polar Surface Area
95.34
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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