Molecule

ID:134613

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c1-2-5-10(14)13-9-7-4-3-6-8(9)11-12-13/h2-7H,1H3
InChIKey
QYJRVRUTXXZMAD-UHFFFAOYSA-N
Canonic Smiles
C/C=C/C(=O)n1nnc2c1cccc2
Isomeric Smiles
C/C=C/C(=O)n1c2ccccc2nn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.764019
LogD (pH = 7.4)
1.7640193
Log P
1.7640193
Molar Refractivity
53.6496
Polarizability
20.966362
Polar Surface Area
47.78
Rotatable Bonds
1
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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