Molecule

ID:70799

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,10H2,1H3
InChIKey
AUCDLHDDGNGDHD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)N)C#N
Isomeric Smiles
C(#N)c1c(cc(cc1)OC)N
Calculated Properties
JChem
Acid pKa
19.340857
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.84263676
LogD (pH = 7.4)
0.8427434
Log P
0.84274477
Molar Refractivity
42.9432
Polarizability
15.816021
Polar Surface Area
59.04
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
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Molecule Details
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References
Bioactivity
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