Molecule

ID:27419

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-5(9)6-3-7-8(2)4-6/h3-4H,1-2H3
InChIKey
PINVCRAZGLSROU-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c1)C(=O)C
Isomeric Smiles
c1(cn(nc1)C)C(=O)C
Calculated Properties
JChem
Acid pKa
15.25219
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.041267164
LogD (pH = 7.4)
-0.041246872
Log P
-0.041246608
Molar Refractivity
45.3642
Polarizability
12.654324
Polar Surface Area
34.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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