Molecule

ID:74576

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇N₅O
Molecular Mass
237.21688
Exact Mass
237.06505987
Charge
0
InChI
InChI=1S/C12H7N5O/c13-5-8(6-14)11(7-15)17-10-4-2-1-3-9(10)12(16)18/h1-4,17H,(H2,16,18)
InChIKey
FBLQHVQFJVADAW-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(C#N)C#N)Nc1ccccc1C(=O)N
Isomeric Smiles
N(c1ccccc1C(=O)N)C(=C(C#N)C#N)C#N
Calculated Properties
JChem
Acid pKa
10.507791
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6364557
LogD (pH = 7.4)
0.6361381
Log P
0.6364599
Molar Refractivity
66.6555
Polarizability
22.845474
Polar Surface Area
126.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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