Molecule

ID:102426

General Information
Structure
Molecular Formula
C₂₁H₃₀O₃
Molecular Mass
330.4611
Exact Mass
330.21949482
Charge
0
InChI
InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3
InChIKey
UQVIXFCYKBWZPJ-UHFFFAOYSA-N
Canonic Smiles
OC1CCC2(C(=CCC3C2CCC2(C3CC3C2(O3)C(=O)C)C)C1)C
Isomeric Smiles
CC(=O)C12OC1CC1C3CC=C4CC(O)CCC4(C)C3CCC21C
Calculated Properties
JChem
Acid pKa
17.609262
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9207332
LogD (pH = 7.4)
2.9207332
Log P
2.9207332
Molar Refractivity
93.0081
Polarizability
36.90501
Polar Surface Area
49.83
Rotatable Bonds
1
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