Molecule

ID:89127

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O
Molecular Mass
120.10876
Exact Mass
120.03236276
Charge
0
InChI
InChI=1S/C6H4N2O/c7-3-5-1-2-8-4-6(5)9/h1-2,4,9H
InChIKey
WHPBWFPVRFLVMZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccncc1O
Isomeric Smiles
n1cc(c(cc1)C#N)O
Calculated Properties
JChem
Acid pKa
7.3106027
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.30156648
LogD (pH = 7.4)
-0.02782926
Log P
0.30810425
Molar Refractivity
31.6036
Polarizability
11.8828125
Polar Surface Area
56.91
Rotatable Bonds
0
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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