Molecule

ID:128895

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₃
Molecular Mass
316.43452
Exact Mass
316.20384476
Charge
0
InChI
InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/t14-,16-,18+,20+/m0/s1
InChIKey
ISTBXSFGFOYLTM-LBLLVPRASA-N
Canonic Smiles
C/C=C(/C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C)\C
Isomeric Smiles
O=C1C=C2CC[C@@H](OC(=O)/C(=C/C)/C)[C@@H]([C@]2(C[C@H]1C(=C)C)C)C
Calculated Properties
JChem
Acid pKa
17.093721
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.8599763
LogD (pH = 7.4)
4.8599763
Log P
4.8599763
Molar Refractivity
93.5187
Polarizability
36.222446
Polar Surface Area
43.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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