Molecule
ID:61842
General Information
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c9-4-7-3-6(5-11)1-2-8(7)10/h1-3,5H,10H2
InChIKey
XAAOIISWHPZUEL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)C#N)N
Isomeric Smiles
c1(C#N)c(ccc(c1)C=O)N
Calculated Properties
JChem
Acid pKa
18.587687
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7129015
LogD (pH = 7.4)
0.71291816
Log P
0.7129184
Molar Refractivity
43.064
Polarizability
15.194489
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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