Molecule

ID:5342

General Information
Structure
Molecular Formula
C₁₇H₂₈O₄
Molecular Mass
296.40182
Exact Mass
296.19875938
Charge
0
InChI
InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1
InChIKey
NZUJVBSYQXETNF-PQWITYJESA-N
Canonic Smiles
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C(=O)C=C[C@H]1C)C
Isomeric Smiles
C[C@H]1C[C@@H](C)C(=O)C=C[C@@H](C)[C@@H](CC)OC(=O)[C@H](C)[C@H]1O
Calculated Properties
JChem
Acid pKa
14.453481
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6043422
LogD (pH = 7.4)
3.6043422
Log P
3.6043422
Molar Refractivity
82.8003
Polarizability
32.53197
Polar Surface Area
63.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.6
LOG S
-3.08
Solubility (Water)
2.45e-01 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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