Molecule

ID:85666

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3
InChIKey
PYNDWPFZDQONDV-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(c1C)N
Isomeric Smiles
n1c(c(c(o1)N)C)C
Calculated Properties
JChem
Acid pKa
17.296474
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.241703
LogD (pH = 7.4)
0.24293214
Log P
0.24294783
Molar Refractivity
31.0864
Polarizability
11.008785
Polar Surface Area
52.05
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
References
Bioactivity
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