Molecule

ID:75345

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₅O
Molecular Mass
239.23276
Exact Mass
239.08070993
Charge
0
InChI
InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)
InChIKey
QQJXZVKXNSFHRI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Nc1ncnc2c1nc[nH]2
Isomeric Smiles
n1cnc2c(c1NC(=O)c1ccccc1)nc[nH]2
Calculated Properties
JChem
Acid pKa
9.713569
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3891561
LogD (pH = 7.4)
1.3878878
Log P
1.389798
Molar Refractivity
67.4324
Polarizability
24.82439
Polar Surface Area
83.56
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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