Molecule

ID:58813

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O
Molecular Mass
140.18298
Exact Mass
140.09496301
Charge
0
InChI
InChI=1S/C7H12N2O/c1-6(2)9-4-7(5-10)3-8-9/h3-4,6,10H,5H2,1-2H3
InChIKey
CZKNSLLDUNVBJQ-UHFFFAOYSA-N
Canonic Smiles
OCc1cnn(c1)C(C)C
Isomeric Smiles
n1(ncc(c1)CO)C(C)C
Calculated Properties
JChem
Acid pKa
14.611576
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.40708107
LogD (pH = 7.4)
0.40713832
Log P
0.4071391
Molar Refractivity
50.9447
Polarizability
15.039683
Polar Surface Area
38.05
Rotatable Bonds
2
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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