Molecule

ID:87101

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈O₂
Molecular Mass
312.44582
Exact Mass
312.20893014
Charge
0
InChI
InChI=1S/C21H28O2/c1-7-8-21(6,17-9-13(2)19(22)14(3)10-17)18-11-15(4)20(23)16(5)12-18/h9-12,22-23H,7-8H2,1-6H3
InChIKey
VODSLDFWGKAUAY-UHFFFAOYSA-N
Canonic Smiles
CCCC(c1cc(C)c(c(c1)C)O)(c1cc(C)c(c(c1)C)O)C
Isomeric Smiles
Oc1c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)(CCC)C)C
Calculated Properties
JChem
Acid pKa
10.484578
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
6.987794
LogD (pH = 7.4)
6.987443
Log P
6.987798
Molar Refractivity
108.6419
Polarizability
37.34838
Polar Surface Area
40.46
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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