Molecule

ID:116979

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₂
Molecular Mass
172.22484
Exact Mass
172.12117776
Charge
0
InChI
InChI=1S/C8H16N2O2/c1-12-3-2-10-6-7(5-9)4-8(10)11/h7H,2-6,9H2,1H3
InChIKey
BZVCHJSYUWBMBO-UHFFFAOYSA-N
Canonic Smiles
COCCN1CC(CC1=O)CN
Isomeric Smiles
N1(C(=O)CC(C1)CN)CCOC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-4.5484576
LogD (pH = 7.4)
-3.8241274
Log P
-1.5399396
Molar Refractivity
46.1571
Polarizability
18.182564
Polar Surface Area
55.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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