Molecule

ID:3406

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂O₂
Molecular Mass
328.48828
Exact Mass
328.24023026
Charge
0
InChI
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
InChIKey
MBMBGCFOFBJSGT-SFGLVEFQSA-N
Canonic Smiles
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
Isomeric Smiles
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.8854985
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.044041
LogD (pH = 7.4)
4.2766905
Log P
6.752465
Molar Refractivity
111.3892
Polarizability
40.37345
Polar Surface Area
37.3
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.83
LOG S
-6.25
Solubility (Water)
1.86e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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