Molecule

ID:35455

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₂
Molecular Mass
172.22484
Exact Mass
172.12117776
Charge
0
InChI
InChI=1S/C8H16N2O2/c1-9-6-8(11)10-5-7-3-2-4-12-7/h7,9H,2-6H2,1H3,(H,10,11)
InChIKey
NKKSEPVYXJGIGP-UHFFFAOYSA-N
Canonic Smiles
CNCC(=O)NCC1CCCO1
Isomeric Smiles
C(=O)(NCC1OCCC1)CNC
Calculated Properties
JChem
Acid pKa
15.6597595
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.8507264
LogD (pH = 7.4)
-2.2942412
Log P
-0.8795727
Molar Refractivity
45.7516
Polarizability
18.182564
Polar Surface Area
50.36
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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