Molecule

ID:4764

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂O₃
Molecular Mass
344.48768
Exact Mass
344.23514488
Charge
0
InChI
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1
InChIKey
IFRKCNPQVIJFAQ-HBUOOPIGSA-N
Canonic Smiles
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCC(=O)O)O
Isomeric Smiles
OC(=O)CC[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
Calculated Properties
JChem
Acid pKa
4.644927
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.6107416
LogD (pH = 7.4)
2.8333035
Log P
5.5216537
Molar Refractivity
112.9047
Polarizability
40.955914
Polar Surface Area
57.53
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.01
LOG S
-5.44
Solubility (Water)
1.24e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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