Molecule

ID:38117

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇NO₂
Molecular Mass
159.22608
Exact Mass
159.12592879
Charge
0
InChI
InChI=1S/C8H17NO2/c1-9-6-8(7-10)2-4-11-5-3-8/h9-10H,2-7H2,1H3
InChIKey
FUPFUJODDCIJEG-UHFFFAOYSA-N
Canonic Smiles
CNCC1(CO)CCOCC1
Isomeric Smiles
C1COCCC1(CO)CNC
Calculated Properties
JChem
Acid pKa
15.063879
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.8963966
LogD (pH = 7.4)
-3.2495675
Log P
-0.6738619
Molar Refractivity
44.1597
Polarizability
17.57783
Polar Surface Area
41.49
Rotatable Bonds
3
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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