Molecule

ID:57347

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₃
Molecular Mass
227.30004
Exact Mass
227.15214354
Charge
0
InChI
InChI=1S/C12H21NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
PSXSDJFHXYJJFU-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)C1CCCCC1C(=O)O
Isomeric Smiles
C1(C(CCCC1)C(=O)NCCCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.699209
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.98976386
LogD (pH = 7.4)
-0.78804773
Log P
1.8535335
Molar Refractivity
60.6783
Polarizability
23.85177
Polar Surface Area
66.4
Rotatable Bonds
5
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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