Molecule

ID:25178

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c1-7-3-8(2)5-10(4-7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKey
WCQUMQKXPXSKSM-UHFFFAOYSA-N
Canonic Smiles
CC1CC(C)CN(C1)CC(=O)O
Isomeric Smiles
N1(CC(=O)O)CC(CC(C1)C)C
Calculated Properties
JChem
Acid pKa
2.0358577
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4822389
LogD (pH = 7.4)
-1.482316
Log P
-1.4821597
Molar Refractivity
47.1579
Polarizability
18.621471
Polar Surface Area
40.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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