Molecule

ID:71401

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₄O₂
Molecular Mass
240.21752
Exact Mass
240.06472552
Charge
0
InChI
InChI=1S/C12H8N4O2/c13-7-8-1-3-9(4-2-8)15-12-14-6-5-10(16-12)11(17)18/h1-6H,(H,17,18)(H,14,15,16)
InChIKey
LTAPRASFDZZNLW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)Nc1nccc(n1)C(=O)O
Isomeric Smiles
c1(nc(C(=O)O)ccn1)Nc1ccc(C#N)cc1
Calculated Properties
JChem
Acid pKa
4.2505975
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.7923513
LogD (pH = 7.4)
-0.9337561
Log P
2.0679767
Molar Refractivity
63.7603
Polarizability
23.477959
Polar Surface Area
98.9
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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