Molecule

ID:78583

General Information
Structure
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-5H,(H,9,10)
InChIKey
ALCHVVTYAHQOFY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)nc[nH]2
Isomeric Smiles
n1c[nH]c2c1cc(cc2)C=O
Calculated Properties
JChem
Acid pKa
11.71648
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8769239
LogD (pH = 7.4)
0.970609
Log P
0.9720063
Molar Refractivity
41.5525
Polarizability
16.54844
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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