Molecule
ID:63583
General Information
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-7-4-3-6-2-1-5-9-8(6)10-7/h1-5H,(H,9,10,11)
InChIKey
ZFRUGZMCGCYBRC-UHFFFAOYSA-N
Canonic Smiles
O=c1ccc2c(n1)[nH]ccc2
Isomeric Smiles
c1c[nH]c2c(c1)ccc(=O)n2
Calculated Properties
JChem
Acid pKa
12.195568
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13734919
LogD (pH = 7.4)
-0.13726385
Log P
-0.13725634
Molar Refractivity
43.1424
Polarizability
15.221265
Polar Surface Area
41.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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