Molecule

ID:50374

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c17-13-10-7-14-8-11(10)15-12(16-13)6-9-4-2-1-3-5-9/h1-5,14H,6-8H2,(H,15,16,17)
InChIKey
QVKUHZRHYRQRIA-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(Cc2ccccc2)nc2c1CNC2
Isomeric Smiles
n1c(c2c(nc1Cc1ccccc1)CNC2)O
Calculated Properties
JChem
Acid pKa
11.792353
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4213198
LogD (pH = 7.4)
1.3333063
Log P
2.148488
Molar Refractivity
65.6434
Polarizability
24.973047
Polar Surface Area
58.04
Rotatable Bonds
2
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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