Molecule

ID:104995

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKey
RHIULBJJKFDJPR-UHFFFAOYSA-N
Canonic Smiles
CCc1c[nH]c(=O)[nH]c1=O
Isomeric Smiles
CCc1c[nH]c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.05093
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.015292575
LogD (pH = 7.4)
-0.024656283
Log P
-0.015171845
Molar Refractivity
34.9274
Polarizability
13.29664
Polar Surface Area
58.2
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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