Molecule

ID:25012

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)
InChIKey
PXRXGHUTKHXUGF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(c(c1)C)C
Isomeric Smiles
c1(nn(c(c1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.176818
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6579301
LogD (pH = 7.4)
-2.805865
Log P
0.6441004
Molar Refractivity
46.9953
Polarizability
13.081655
Polar Surface Area
55.12
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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