Molecule

ID:129194

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈O₅
Molecular Mass
372.45472
Exact Mass
372.193674
Charge
0
InChI
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1
InChIKey
VJFUPGQZSXIULQ-XIGJTORUSA-N
Canonic Smiles
C=C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C
Isomeric Smiles
CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C)C/C=C\C=C
Calculated Properties
JChem
LogD (pH = 7.4)
4.15
LogD (pH = 5.5)
4.15
Log P
4.15
Rotatable Bonds
9
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
19.47
Polar Surface Area
69.67
Polarizability
41.90
Molar Refractivity
105.51
LOG S
-4.61
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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