Molecule

ID:24679

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c1-7-4-3-5-10(6-7)8(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKey
OCZRLJCNPUUQIX-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)C(C(=O)O)C
Isomeric Smiles
N1(C(C(=O)O)C)CC(CCC1)C
Calculated Properties
JChem
Acid pKa
2.0039263
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2784804
LogD (pH = 7.4)
-1.2785558
Log P
-1.278407
Molar Refractivity
47.1802
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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