Molecule

ID:76579

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-5-7(4-11)6(2)10-8(5)3-9/h4,10H,1-2H3
InChIKey
VIKAOEYUWJYWRC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)[nH]c(c1C)C#N
Isomeric Smiles
[nH]1c(c(C)c(c1C)C=O)C#N
Calculated Properties
JChem
Acid pKa
12.605009
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2547122
LogD (pH = 7.4)
1.25471
Log P
1.2547123
Molar Refractivity
43.1908
Polarizability
15.305725
Polar Surface Area
56.65
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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