Molecule

ID:941

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₆O
Molecular Mass
398.66424
Exact Mass
398.35486609
Charge
0
InChI
InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13-
InChIKey
ILYCWAKSDCYMBB-AAGLSAJLSA-N
Canonic Smiles
OC1CCC(/C(=C\C=C\2/CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1)C
Isomeric Smiles
OC1C/C(=C/C=C\2/C3C(C(CC3)C(C)/C=C/C(C(C)C)C)(CCC2)C)/C(CC1)C
Calculated Properties
JChem
Acid pKa
18.296175
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.398204
LogD (pH = 7.4)
7.398204
Log P
7.398204
Molar Refractivity
129.1122
Polarizability
50.09825
Polar Surface Area
20.23
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
7.86
LOG S
-6.5
Solubility (Water)
1.25e-04 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...