Molecule

ID:40236

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-7-3-2-6-5(7)4-8/h2-3,8H,4H2,1H3
InChIKey
CDQDMLWGTVLQEE-UHFFFAOYSA-N
Canonic Smiles
OCc1nccn1C
Isomeric Smiles
n1(c(ncc1)CO)C
Calculated Properties
JChem
Acid pKa
14.007335
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0205433
LogD (pH = 7.4)
-0.6254124
Log P
-0.6157315
Molar Refractivity
30.0524
Polarizability
11.379463
Polar Surface Area
38.05
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
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References
Bioactivity
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