Molecule

ID:24449

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O₂
Molecular Mass
186.25142
Exact Mass
186.13682783
Charge
0
InChI
InChI=1S/C9H18N2O2/c1-10-9(12)4-5-11-7-8-3-2-6-13-8/h8,11H,2-7H2,1H3,(H,10,12)
InChIKey
SZBXQCCVGTVNAS-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)CCNCC1CCCO1
Isomeric Smiles
C(=O)(CCNCC1OCCC1)NC
Calculated Properties
JChem
Acid pKa
16.176058
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.7694552
LogD (pH = 7.4)
-2.4903584
Log P
-0.64255995
Molar Refractivity
50.451
Polarizability
20.017399
Polar Surface Area
50.36
Rotatable Bonds
5
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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