Molecule

ID:312

General Information
Structure
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Molecular Formula
C₂₁H₃₆O₅
Molecular Mass
368.50754
Exact Mass
368.25627425
Charge
0
InChI
InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5+,14-12+/t16-,17-,18+,19-,21+/m1/s1
InChIKey
DLJKPYFALUEJCK-MRVZPHNRSA-N
Canonic Smiles
CCCCCC(/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C/CCCC(=O)O)O)(O)C
Isomeric Smiles
O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/C(O)(CCCCC)C)C/C=C/CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3552947
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
1.7186534
LogD (pH = 7.4)
-0.030425675
Log P
2.8916311
Molar Refractivity
105.1089
Polarizability
40.570885
Polar Surface Area
97.99
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.29
LOG S
-3.72
Solubility (Water)
7.08e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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