Molecule

ID:56064

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O
Molecular Mass
223.23006
Exact Mass
223.07456192
Charge
0
InChI
InChI=1S/C13H9N3O/c17-9-10-6-14-13-12(7-15-16(13)8-10)11-4-2-1-3-5-11/h1-9H
InChIKey
XJIDIIQALIVUPK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2n(c1)ncc2c1ccccc1
Isomeric Smiles
c1n2c(ncc1C=O)c(cn2)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.012687
LogD (pH = 7.4)
2.0127
Log P
2.0127003
Molar Refractivity
75.4938
Polarizability
25.249891
Polar Surface Area
47.26
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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