Molecule

ID:90294

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
122.12464
Exact Mass
122.04801282
Charge
0
InChI
InChI=1S/C6H6N2O/c1-5-8-4-6(9-5)2-3-7/h4H,2H2,1H3
InChIKey
PHYGYYHJSAGREB-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(o1)CC#N
Isomeric Smiles
o1c(ncc1CC#N)C
Calculated Properties
JChem
Acid pKa
10.504919
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.34610534
LogD (pH = 7.4)
-0.34644043
Log P
-0.3460998
Molar Refractivity
31.3725
Polarizability
11.640447
Polar Surface Area
49.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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