Molecule

ID:42324

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O
Molecular Mass
140.18298
Exact Mass
140.09496301
Charge
0
InChI
InChI=1S/C7H12N2O/c1-6-5-7(2)9(8-6)3-4-10/h5,10H,3-4H2,1-2H3
InChIKey
ZGJJEKYPEQXOBM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1CCO)C
Isomeric Smiles
n1(nc(cc1C)C)CCO
Calculated Properties
JChem
Acid pKa
15.40052
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.039019335
LogD (pH = 7.4)
0.041898515
Log P
0.041935354
Molar Refractivity
50.9949
Polarizability
14.889719
Polar Surface Area
38.05
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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