Molecule

ID:30889

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
122.12464
Exact Mass
122.04801282
Charge
0
InChI
InChI=1S/C6H6N2O/c1-5-7-2-6(4-9)3-8-5/h2-4H,1H3
InChIKey
IJBONYUNKRDIFC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc(nc1)C
Isomeric Smiles
n1c(ncc(c1)C=O)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.26245305
LogD (pH = 7.4)
0.26248756
Log P
0.262488
Molar Refractivity
33.9307
Polarizability
12.218834
Polar Surface Area
42.85
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
No Data Available
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Molecule Details
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References
Bioactivity
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