Molecule

ID:115433

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c1-8(2)12-15-16-13(17-12)11-7-9-5-3-4-6-10(9)14-11/h3-8,14H,1-2H3
InChIKey
LYFGDSCHYYTNPE-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc(o1)c1cc2c([nH]1)cccc2)C
Isomeric Smiles
c1(c2[nH]c3c(c2)cccc3)oc(nn1)C(C)C
Calculated Properties
JChem
Acid pKa
11.974867
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3648055
LogD (pH = 7.4)
2.3647957
Log P
2.3648057
Molar Refractivity
76.6913
Polarizability
26.388403
Polar Surface Area
54.71
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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