Molecule

ID:88276

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-5-7-3-1-2-6-4-9-10-8(6)7/h1-5H,(H,9,10)
InChIKey
WSCAEUWXSVHQJM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc2c1[nH]nc2
Isomeric Smiles
n1cc2cccc(c2[nH]1)C=O
Calculated Properties
JChem
Acid pKa
10.079769
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0087926
LogD (pH = 7.4)
1.0079253
Log P
1.00881
Molar Refractivity
42.6571
Polarizability
16.546167
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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