Molecule

ID:42375

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₄O
Molecular Mass
238.2447
Exact Mass
238.08546096
Charge
0
InChI
InChI=1S/C13H10N4O/c1-7-14-13(15-8-1)18-11-4-2-10(3-5-11)12-6-9-16-17-12/h1-9H,(H,16,17)
InChIKey
DUEUESIXAVJTRZ-UHFFFAOYSA-N
Canonic Smiles
c1cnc(nc1)Oc1ccc(cc1)c1n[nH]cc1
Isomeric Smiles
n1c(cc[nH]1)c1ccc(Oc2ncccn2)cc1
Calculated Properties
JChem
Acid pKa
14.85518
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5658755
LogD (pH = 7.4)
2.5660658
Log P
2.5660684
Molar Refractivity
67.3607
Polarizability
26.63306
Polar Surface Area
63.69
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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