Molecule

ID:123734

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O
Molecular Mass
226.234
Exact Mass
226.08546096
Charge
0
InChI
InChI=1S/C12H10N4O/c13-9-4-1-3-8(7-9)11-14-12(16-15-11)10-5-2-6-17-10/h1-7H,13H2,(H,14,15,16)
InChIKey
UFFWRJSBUGVPDI-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1n[nH]c(n1)c1ccco1
Isomeric Smiles
n1c([nH]nc1c1cc(N)ccc1)c1occc1
Calculated Properties
JChem
Acid pKa
7.966448
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3152478
LogD (pH = 7.4)
2.2181342
Log P
2.3191347
Molar Refractivity
86.5235
Polarizability
24.81586
Polar Surface Area
80.73
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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