Molecule

ID:112623

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂O₃
Molecular Mass
332.47698
Exact Mass
332.23514488
Charge
0
InChI
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3
InChIKey
MOIQRAOBRXUWGN-UHFFFAOYSA-N
Canonic Smiles
OCC(=O)C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O
Isomeric Smiles
CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2C(=O)CO
Calculated Properties
JChem
Acid pKa
13.864726
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7641103
LogD (pH = 7.4)
2.7641103
Log P
2.7641103
Molar Refractivity
95.4589
Polarizability
37.560345
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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