Molecule

ID:66268

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₃N₃O₂
Molecular Mass
327.33612
Exact Mass
327.10077667
Charge
0
InChI
InChI=1S/C20H13N3O2/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24,25)
InChIKey
DQYBRTASHMYDJG-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)C(=C1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2
Isomeric Smiles
N1C(=O)C(=C(C1=O)c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
9.711892
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
2.8977704
LogD (pH = 7.4)
2.895708
Log P
2.8977966
Molar Refractivity
94.4286
Polarizability
38.200768
Polar Surface Area
77.75
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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