Molecule

ID:36147

General Information
Structure
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-5-6-4-10-8-7(6)2-1-3-9-8/h1-5H,(H,9,10)
InChIKey
KAIWRKYDYWYFIT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1cccn2
Isomeric Smiles
[nH]1c2c(c(c1)C=O)cccn2
Calculated Properties
JChem
Acid pKa
12.890143
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9261067
LogD (pH = 7.4)
0.934194
Log P
0.93429977
Molar Refractivity
41.5242
Polarizability
15.87386
Polar Surface Area
45.75
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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