Molecule

ID:42430

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₂
Molecular Mass
169.2209
Exact Mass
169.11027873
Charge
0
InChI
InChI=1S/C9H15NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-2,7-8H,3-6,10H2,(H,11,12)
InChIKey
OKMZPKFSMUMBRF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C1CCC=CC1)N
Isomeric Smiles
C(C(=O)O)C(C1CC=CCC1)N
Calculated Properties
JChem
Acid pKa
4.2621512
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.38102
LogD (pH = 7.4)
-1.3613765
Log P
-1.3616074
Molar Refractivity
47.2346
Polarizability
18.377064
Polar Surface Area
63.32
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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