Molecule

ID:71419

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O
Molecular Mass
226.234
Exact Mass
226.08546096
Charge
0
InChI
InChI=1S/C12H10N4O/c13-7-9-1-3-10(4-2-9)15-12-14-6-5-11(8-17)16-12/h1-6,17H,8H2,(H,14,15,16)
InChIKey
LYLDLIOGKMDLLC-UHFFFAOYSA-N
Canonic Smiles
OCc1ccnc(n1)Nc1ccc(cc1)C#N
Isomeric Smiles
c1(nc(ccn1)CO)Nc1ccc(C#N)cc1
Calculated Properties
JChem
Acid pKa
12.670978
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3385495
LogD (pH = 7.4)
1.3386618
Log P
1.3386656
Molar Refractivity
63.1698
Polarizability
23.55978
Polar Surface Area
81.83
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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