Molecule

ID:33389

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O
Molecular Mass
140.18298
Exact Mass
140.09496301
Charge
0
InChI
InChI=1S/C7H12N2O/c1-7(6-10)5-9-4-2-3-8-9/h2-4,7,10H,5-6H2,1H3
InChIKey
PLQVWJZAPCULQG-UHFFFAOYSA-N
Canonic Smiles
OCC(Cn1cccn1)C
Isomeric Smiles
n1(nccc1)CC(CO)C
Calculated Properties
JChem
Acid pKa
15.427409
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.2501519
LogD (pH = 7.4)
0.25028545
Log P
0.25028715
Molar Refractivity
50.5355
Polarizability
15.045392
Polar Surface Area
38.05
Rotatable Bonds
3
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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