Molecule

ID:68976

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c8-2-1-5-3-6-4-7-5/h3-4,8H,1-2H2,(H,6,7)
InChIKey
HEEACTTWORLLPM-UHFFFAOYSA-N
Canonic Smiles
OCCc1cnc[nH]1
Isomeric Smiles
C(Cc1cnc[nH]1)O
Calculated Properties
JChem
Acid pKa
14.298819
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4312333
LogD (pH = 7.4)
-0.6613638
Log P
-0.5940893
Molar Refractivity
30.0059
Polarizability
11.385828
Polar Surface Area
48.91
Rotatable Bonds
2
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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