Molecule

ID:113660

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄O
Molecular Mass
212.20742
Exact Mass
212.0698109
Charge
0
InChI
InChI=1S/C11H8N4O/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
InChIKey
GDZQGHGCKKWNAC-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1cnn2c1ccccc1
Isomeric Smiles
c12c(cnn1c1ccccc1)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
9.516784
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8998142
LogD (pH = 7.4)
0.8969233
Log P
0.8998513
Molar Refractivity
60.5144
Polarizability
22.068792
Polar Surface Area
59.28
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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