Molecule

ID:1843

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₆O₄
Molecular Mass
352.50814
Exact Mass
352.26135963
Charge
0
InChI
InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
InChIKey
HEUDUECKTWTQQR-UHFFFAOYSA-N
Canonic Smiles
COCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
Isomeric Smiles
COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.695908
LogD (pH = 7.4)
4.695908
Log P
4.695908
Molar Refractivity
102.5433
Polarizability
40.624973
Polar Surface Area
36.92
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.81
LOG S
-6.23
Solubility (Water)
2.07e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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