Molecule

ID:65043

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-5-6-1-2-8-7(3-6)4-9-10-8/h1-5H,(H,9,10)
InChIKey
YJKMYHNMBGQQQZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)cn[nH]2
Isomeric Smiles
c1(ccc2[nH]ncc2c1)C=O
Calculated Properties
JChem
Acid pKa
11.437594
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.008799
LogD (pH = 7.4)
1.0087711
Log P
1.00881
Molar Refractivity
42.6571
Polarizability
16.541407
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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