Molecule

ID:118371

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h8H,1-7,10H2
InChIKey
FHXNYYFOSMSGPE-UHFFFAOYSA-N
Canonic Smiles
NCC1COC2(O1)CCCCC2
Isomeric Smiles
C12(OC(CO1)CN)CCCCC2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9676567
LogD (pH = 7.4)
-0.96182084
Log P
1.0111178
Molar Refractivity
46.117
Polarizability
18.76417
Polar Surface Area
44.48
Rotatable Bonds
1
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
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References
Bioactivity
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