Molecule

ID:14227

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₃
Molecular Mass
227.30004
Exact Mass
227.15214354
Charge
0
InChI
InChI=1S/C12H21NO3/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
NJDLTLNVUIGTNW-UHFFFAOYSA-N
Canonic Smiles
CC(CNC(=O)C1CCCCC1C(=O)O)C
Isomeric Smiles
C1(C(CCCC1)C(=O)O)C(=O)NCC(C)C
Calculated Properties
JChem
Acid pKa
4.6992154
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.91016626
LogD (pH = 7.4)
-0.86764354
Log P
1.7739377
Molar Refractivity
60.5489
Polarizability
23.85177
Polar Surface Area
66.4
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
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Molecule Details
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References
Bioactivity
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