Molecule

ID:13519

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c13-8-10-4-2-6-12(10)9-3-1-5-11-7-9/h1-8H
InChIKey
LNJLQAHCCSBMCK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1c1cccnc1
Isomeric Smiles
c1cncc(c1)n1c(ccc1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1700356
LogD (pH = 7.4)
1.3466327
Log P
1.3495954
Molar Refractivity
60.115
Polarizability
19.314621
Polar Surface Area
34.89
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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