Molecule
ID:84621
General Information
Molecular Formula
C₇H₁₂N₂O
Molecular Mass
140.18298
Exact Mass
140.09496301
Charge
0
InChI
InChI=1S/C7H12N2O/c1-2-3-6-9-7(10)4-5-8/h2-4,6H2,1H3,(H,9,10)
InChIKey
MGZNARROBKPUST-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)CC#N
Isomeric Smiles
N#CCC(=O)NCCCC
Calculated Properties
JChem
Acid pKa
8.490139
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.46702188
LogD (pH = 7.4)
0.43368325
Log P
0.46746406
Molar Refractivity
38.5596
Polarizability
14.688971
Polar Surface Area
52.89
Rotatable Bonds
4
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
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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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