Molecule

ID:69190

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,8H,1-2H3
InChIKey
RAECFQNUIFBPCT-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)O)C
Isomeric Smiles
n1(nc(cc1O)C)C
Calculated Properties
JChem
Acid pKa
7.09711
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.30585158
LogD (pH = 7.4)
-0.14775695
Log P
0.31820172
Molar Refractivity
40.7871
Polarizability
11.287304
Polar Surface Area
38.05
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
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References
Bioactivity
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