Molecule

ID:111067

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇NO₂
Molecular Mass
159.22608
Exact Mass
159.12592879
Charge
0
InChI
InChI=1S/C8H17NO2/c10-7-8(11)6-9-4-2-1-3-5-9/h8,10-11H,1-7H2
InChIKey
MECNWXGGNCJFQJ-UHFFFAOYSA-N
Canonic Smiles
OCC(CN1CCCCC1)O
Isomeric Smiles
OCC(O)CN1CCCCC1
Calculated Properties
JChem
Acid pKa
13.997691
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.5393286
LogD (pH = 7.4)
-2.009273
Log P
-0.27990136
Molar Refractivity
44.3849
Polarizability
17.506392
Polar Surface Area
43.7
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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