Molecule

ID:70115

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c1-10-6(9)5-2-3-7-8-4-5/h2-4H,1H3
InChIKey
IJFLWNYKGMQQOW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccnnc1
Isomeric Smiles
c1c(ccnn1)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.22072418
LogD (pH = 7.4)
-0.22071965
Log P
-0.2207196
Molar Refractivity
35.7897
Polarizability
13.026556
Polar Surface Area
52.08
Rotatable Bonds
2
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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