Molecule

ID:50462

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c1-7(2)10-4-3-8(6-10)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKey
NOJHRCAUUATHBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCN(C1)C(C)C
Isomeric Smiles
N1(CC(CC(=O)O)CC1)C(C)C
Calculated Properties
JChem
Acid pKa
4.4370794
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9014637
LogD (pH = 7.4)
-1.8725376
Log P
-1.8728887
Molar Refractivity
47.4345
Polarizability
18.621471
Polar Surface Area
40.54
Rotatable Bonds
3
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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