Molecule

ID:54943

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₂
Molecular Mass
172.22484
Exact Mass
172.12117776
Charge
0
InChI
InChI=1S/C8H16N2O2/c1-8(2,3)12-7(11)10-6-4-9-5-6/h6,9H,4-5H2,1-3H3,(H,10,11)
InChIKey
NEMXVXVJGXZDRR-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC1CNC1
Isomeric Smiles
N(C(=O)OC(C)(C)C)C1CNC1
Calculated Properties
JChem
Acid pKa
14.538144
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.6983998
LogD (pH = 7.4)
-1.320603
Log P
0.39047724
Molar Refractivity
45.2174
Polarizability
18.182564
Polar Surface Area
50.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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