Molecule

ID:60389

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-2-4-3-5(8)7-6-4/h3H,2H2,1H3,(H2,6,7,8)
InChIKey
OBTFNIOWJJRVQV-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(n[nH]1)O
Isomeric Smiles
n1[nH]c(cc1O)CC
Calculated Properties
JChem
Acid pKa
8.390786
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2898031
LogD (pH = 7.4)
1.2490087
Log P
1.2904058
Molar Refractivity
31.7135
Polarizability
11.363056
Polar Surface Area
48.91
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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