Molecule

ID:129193

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈O₃
Molecular Mass
328.44522
Exact Mass
328.20384476
Charge
0
InChI
InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1
InChIKey
ROVGZAWFACYCSP-VUMXUWRFSA-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)C
Isomeric Smiles
CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C)C/C=C\C=C
Calculated Properties
JChem
LogD (pH = 7.4)
4.58
LogD (pH = 5.5)
4.58
Log P
4.58
Rotatable Bonds
7
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
19.47
Polar Surface Area
43.37
Polarizability
38.65
Molar Refractivity
99.03
LOG S
-5.48
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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