Molecule

ID:19197

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄O
Molecular Mass
212.20742
Exact Mass
212.0698109
Charge
0
InChI
InChI=1S/C11H8N4O/c1-7-3-2-4-8-5-9(6-16)11-12-13-14-15(11)10(7)8/h2-6H,1H3
InChIKey
JOTLPPPJCLUKSZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2cccc(c2n2c1nnn2)C
Isomeric Smiles
n12c(c(cc3c2c(ccc3)C)C=O)nnn1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0477343
LogD (pH = 7.4)
2.0477343
Log P
2.0477343
Molar Refractivity
72.1037
Polarizability
22.70012
Polar Surface Area
60.15
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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