Molecule
ID:60595
General Information
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c9-6-10-8(11)7-4-2-1-3-5-7/h1-5H,(H,10,11)
InChIKey
DBFAKALHTSOYSG-UHFFFAOYSA-N
Canonic Smiles
N#CNC(=O)c1ccccc1
Isomeric Smiles
c1cccc(c1)C(=O)NC#N
Calculated Properties
JChem
Acid pKa
10.093041
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0280689
LogD (pH = 7.4)
1.0272994
Log P
1.0280787
Molar Refractivity
40.992
Polarizability
14.850923
Polar Surface Area
52.89
Rotatable Bonds
1
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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