Molecule

ID:41673

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
122.12464
Exact Mass
122.04801282
Charge
0
InChI
InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+
InChIKey
YBKOPFQCLSPTPV-VMPITWQZSA-N
Canonic Smiles
O/N=C/c1cccnc1
Isomeric Smiles
N(=C\c1cnccc1)/O
Calculated Properties
JChem
LogD (pH = 7.4)
0.47
LogD (pH = 5.5)
0.45
Log P
0.48
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.82
Polar Surface Area
45.48
Polarizability
12.01
Molar Refractivity
34.31
LOG S
-0.33
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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