Molecule
ID:60431
General Information
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H2,10,11)
InChIKey
PAQVSWFCADWSLB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)C(=O)N
Isomeric Smiles
C(=O)(c1cc(C#N)ccc1)N
Calculated Properties
JChem
Acid pKa
13.992898
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6799818
LogD (pH = 7.4)
0.67998236
Log P
0.6799823
Molar Refractivity
40.858
Polarizability
14.994781
Polar Surface Area
66.88
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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