Molecule

ID:19339

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O
Molecular Mass
168.23614
Exact Mass
168.12626314
Charge
0
InChI
InChI=1S/C9H16N2O/c1-8-7-9(2)11(10-8)5-3-4-6-12/h7,12H,3-6H2,1-2H3
InChIKey
USCKYVAKIXSPKF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1CCCCO)C
Isomeric Smiles
n1n(c(cc1C)C)CCCCO
Calculated Properties
JChem
Acid pKa
15.971939
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.61619544
LogD (pH = 7.4)
0.61921906
Log P
0.61925775
Molar Refractivity
60.5049
Polarizability
18.564945
Polar Surface Area
38.05
Rotatable Bonds
4
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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