Molecule

ID:105682

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₃
Molecular Mass
316.43452
Exact Mass
316.20384476
Charge
0
InChI
InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
InChIKey
DNJVYWXIDISQRD-HWUKTEKMSA-N
Canonic Smiles
OC[C@@]1(O)C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2CC1)C
Isomeric Smiles
OC[C@@]1(O)C[C@]23[C@H]([C@]4([C@@H](c5ccoc5CC4)CC2)C)CC[C@H]1C3
Calculated Properties
JChem
Acid pKa
13.685427
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6770277
LogD (pH = 7.4)
2.6770275
Log P
2.6770277
Molar Refractivity
88.5501
Polarizability
34.82681
Polar Surface Area
53.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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