Molecule

ID:70075

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
122.12464
Exact Mass
122.04801282
Charge
0
InChI
InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
InChIKey
VFQXVTODMYMSMJ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccncc1
Isomeric Smiles
C(=O)(c1ccncc1)N
Calculated Properties
JChem
LogD (pH = 7.4)
-0.39
LogD (pH = 5.5)
-0.40
Log P
-0.39
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
3.45
Polar Surface Area
55.98
Polarizability
11.69
Molar Refractivity
32.98
LOG S
-0.38
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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