Molecule

ID:85800

General Information
Structure
MolImage
Molecular Formula
C₃H₈N₂O₂
Molecular Mass
104.10782
Exact Mass
104.05857751
Charge
0
InChI
InChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3)
InChIKey
XPOLVIIHTDKJRY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O.NC=N
Isomeric Smiles
O=C(O)C.N=CN
Calculated Properties
JChem
Acid pKa
4.54344
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2242727
LogD (pH = 7.4)
-2.9968748
Log P
-0.22334571
Molar Refractivity
12.6437
Polarizability
5.030792
Polar Surface Area
37.3
Rotatable Bonds
0
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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