Molecule

ID:74238

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈N₄O
Molecular Mass
248.23952
Exact Mass
248.0698109
Charge
0
InChI
InChI=1S/C14H8N4O/c1-2-4-9(5-3-1)13-8-10-11(15-16-13)6-7-12-14(10)18-19-17-12/h1-8H
InChIKey
GJJKCCBTWZRCFD-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)c1nnc2c(c1)c1nonc1cc2
Isomeric Smiles
n1nc(cc2c1ccc1nonc21)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.5341854
LogD (pH = 7.4)
2.5342283
Log P
2.5342288
Molar Refractivity
70.6836
Polarizability
29.756096
Polar Surface Area
64.7
Rotatable Bonds
1
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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