Molecule

ID:132841

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈O₄
Molecular Mass
344.44462
Exact Mass
344.19875938
Charge
0
InChI
InChI=1S/C21H28O4/c1-12(22)25-19-16-5-4-13-14-6-7-18(24)21(14,3)10-8-15(13)20(16,2)11-9-17(19)23/h13-15H,4-11H2,1-3H3/t13-,14-,15-,20+,21-/m0/s1
InChIKey
LRXSFNGKRCOHRS-VMRCMBGLSA-N
Canonic Smiles
CC(=O)OC1=C2CC[C@@H]3[C@@H]([C@]2(CCC1=O)C)CC[C@]1([C@H]3CCC1=O)C
Isomeric Smiles
CC(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C
Calculated Properties
JChem
Acid pKa
19.149374
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3211195
LogD (pH = 7.4)
3.3211195
Log P
3.3211195
Molar Refractivity
94.7264
Polarizability
37.169838
Polar Surface Area
60.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation