Molecule

ID:6048

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₃
Molecular Mass
316.43452
Exact Mass
316.20384476
Charge
0
InChI
InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1
InChIKey
VHRUMKCAEVRUBK-XOVNXQNQSA-N
Canonic Smiles
CCCCC/C=C/C=C\1/[C@@H](C/C=C/CCCC(=O)O)C=CC1=O
Isomeric Smiles
CCCCC/C=C/C=C/1\C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.6585
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5580964
LogD (pH = 7.4)
2.780421
Log P
5.4571495
Molar Refractivity
98.4503
Polarizability
36.457787
Polar Surface Area
54.37
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.39
LOG S
-5.02
Solubility (Water)
3.00e-03 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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