Molecule
ID:24267
General Information
Molecular Formula
C₆H₁₂N₂O
Molecular Mass
128.17228
Exact Mass
128.09496301
Charge
0
InChI
InChI=1S/C6H12N2O/c7-3-1-4-8-5-2-6-9/h8-9H,1-2,4-6H2
InChIKey
YTMXVUVIZPTHBO-UHFFFAOYSA-N
Canonic Smiles
OCCCNCCC#N
Isomeric Smiles
N#CCCNCCCO
Calculated Properties
JChem
Acid pKa
15.933837
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.2087774
LogD (pH = 7.4)
-1.521433
Log P
-1.0500759
Molar Refractivity
35.6144
Polarizability
13.776442
Polar Surface Area
56.05
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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