Molecule

ID:87322

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-5-8-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,9,10)
InChIKey
VXOSGHMXAYBBBB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1n[nH]c2c1cccc2
Isomeric Smiles
[nH]1nc(c2c1cccc2)C=O
Calculated Properties
JChem
Acid pKa
10.274023
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6833457
LogD (pH = 7.4)
1.6827873
Log P
1.6833532
Molar Refractivity
42.2719
Polarizability
16.553768
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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