Molecule

ID:134363

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₄O₆
Molecular Mass
406.51246
Exact Mass
406.23553881
Charge
0
InChI
InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3
InChIKey
ZNDMLUUNNNHNKC-UHFFFAOYSA-N
Canonic Smiles
OCC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)C)O
Isomeric Smiles
CC12CCC3C(C1(CCC2C1=CC(=O)OC1)O)CCC1(C3(CCC(C1)O)CO)O
Calculated Properties
JChem
Acid pKa
7.1826363
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.54557186
LogD (pH = 7.4)
0.13214006
Log P
0.5544897
Molar Refractivity
106.8998
Polarizability
42.497013
Polar Surface Area
107.22
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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