Molecule

ID:70728

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-5-6-3-10-8-1-2-9-4-7(6)8/h1-5,10H
InChIKey
DYWWWDIUNPDQLM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1cncc2
Isomeric Smiles
c1c2c(ccn1)[nH]cc2C=O
Calculated Properties
JChem
Acid pKa
11.86858
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.39504987
LogD (pH = 7.4)
0.1760336
Log P
0.5668377
Molar Refractivity
41.5716
Polarizability
16.551912
Polar Surface Area
45.75
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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