Molecule

ID:16241

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
122.12464
Exact Mass
122.04801282
Charge
0
InChI
InChI=1S/C6H6N2O/c7-6-5(4-9)2-1-3-8-6/h1-4H,(H2,7,8)
InChIKey
NXMFJCRMSDRXLD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccnc1N
Isomeric Smiles
c1(c(C=O)cccn1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.46514416
LogD (pH = 7.4)
0.87434363
Log P
0.8836073
Molar Refractivity
35.499
Polarizability
12.474505
Polar Surface Area
55.98
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
References
Bioactivity
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