Molecule

ID:37442

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O
Molecular Mass
152.19368
Exact Mass
152.09496301
Charge
0
InChI
InChI=1S/C8H12N2O/c1-6-7(2)9-10(4-5-11)8(6)3/h5H,4H2,1-3H3
InChIKey
VYDRVWSQHZOUDK-UHFFFAOYSA-N
Canonic Smiles
O=CCn1nc(c(c1C)C)C
Isomeric Smiles
n1(nc(c(c1C)C)C)CC=O
Calculated Properties
JChem
Acid pKa
13.431248
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.5624939
LogD (pH = 7.4)
0.564796
Log P
0.56482583
Molar Refractivity
54.903
Polarizability
16.184452
Polar Surface Area
34.89
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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