Molecule

ID:60072

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKey
IJUIPRDMWWBTTQ-UHFFFAOYSA-N
Canonic Smiles
O=c1ccc(n[nH]1)c1ccccc1
Isomeric Smiles
n1[nH]c(=O)ccc1c1ccccc1
Calculated Properties
JChem
Acid pKa
10.345383
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3598768
LogD (pH = 7.4)
1.3594465
Log P
1.3598826
Molar Refractivity
50.7034
Polarizability
18.644203
Polar Surface Area
41.46
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
No Data Available
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Molecule Details
References
Bioactivity
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