Molecule

ID:50397

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c1-2-9(12-3-1)7-11-6-8-4-10-5-8/h8-10H,1-7H2
InChIKey
FWTQTTTURFNXKS-UHFFFAOYSA-N
Canonic Smiles
N1CC(C1)COCC1CCCO1
Isomeric Smiles
N1CC(C1)COCC1OCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.1699338
LogD (pH = 7.4)
-2.6963816
Log P
0.06099595
Molar Refractivity
46.58
Polarizability
18.76417
Polar Surface Area
30.49
Rotatable Bonds
4
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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