Molecule

ID:76645

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅O₂
Molecular Mass
243.22146
Exact Mass
243.07562455
Charge
0
InChI
InChI=1S/C11H9N5O2/c12-11-13-8(14-15-11)5-16-9(17)6-3-1-2-4-7(6)10(16)18/h1-4H,5H2,(H3,12,13,14,15)
InChIKey
XUZOXROUZQICEP-UHFFFAOYSA-N
Canonic Smiles
O=C1N(Cc2n[nH]c(n2)N)C(=O)c2c1cccc2
Isomeric Smiles
n1c(nc([nH]1)N)CN1C(=O)c2c(cccc2)C1=O
Calculated Properties
JChem
Acid pKa
8.363642
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.50905406
LogD (pH = 7.4)
0.4809257
Log P
0.5246206
Molar Refractivity
65.37
Polarizability
22.7295
Polar Surface Area
104.97
Rotatable Bonds
2
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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