Molecule

ID:5346

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₃
Molecular Mass
316.43452
Exact Mass
316.20384476
Charge
0
InChI
InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1
InChIKey
LEOPSILMAOYZBO-IUTAEKPZSA-N
Canonic Smiles
COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@H]2[C@H]1c1ccc(cc1CC2)O
Isomeric Smiles
[C@@H]12c3ccc(O)cc3CC[C@H]1[C@@H]1CC[C@H](O)[C@@]1(C)C[C@@H]2COC
Calculated Properties
JChem
Acid pKa
10.305025
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3169153
LogD (pH = 7.4)
3.3163848
Log P
3.316922
Molar Refractivity
91.0562
Polarizability
35.68098
Polar Surface Area
49.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.18
LOG S
-4.65
Solubility (Water)
7.06e-03 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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