Molecule

ID:116520

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄O₂
Molecular Mass
244.24928
Exact Mass
244.09602564
Charge
0
InChI
InChI=1S/C12H12N4O2/c1-9-7-11(18-16-9)3-2-6-17-12-5-4-10(8-13)14-15-12/h4-5,7H,2-3,6H2,1H3
InChIKey
ULPADYLYLZSTFQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(on1)CCCOc1ccc(nn1)C#N
Isomeric Smiles
n1oc(cc1C)CCCOc1nnc(C#N)cc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.1721886
LogD (pH = 7.4)
1.1722476
Log P
1.1722485
Molar Refractivity
65.9243
Polarizability
23.911776
Polar Surface Area
84.83
Rotatable Bonds
5
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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