Molecule

ID:15046

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
122.12464
Exact Mass
122.04801282
Charge
0
InChI
InChI=1S/C6H6N2O/c7-6-1-2-8-3-5(6)4-9/h1-4H,(H2,7,8)
InChIKey
GTPZHMGXKZIHKW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnccc1N
Isomeric Smiles
c1cncc(c1N)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.68032855
LogD (pH = 7.4)
-0.1900791
Log P
0.2891498
Molar Refractivity
35.1855
Polarizability
12.470421
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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