Molecule

ID:5376

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₄O₅
Molecular Mass
330.45956
Exact Mass
330.24062419
Charge
0
InChI
InChI=1S/C18H34O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h11,13-17,20-21H,4-10,12H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,17+/m1/s1
InChIKey
IXYKBBOQNSGWJZ-JJTUDDRGSA-N
Canonic Smiles
OC[C@H]([C@H](CCCC[C@H](C[C@@H](C[C@H](CC(=O)O)C)C)C)O)C=O
Isomeric Smiles
OC(=O)C[C@H](C)C[C@@H](C)C[C@H](C)CCCC[C@H](O)[C@@H](CO)C=O
Calculated Properties
JChem
Acid pKa
5.0772905
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.2194848
LogD (pH = 7.4)
0.48244807
Log P
2.7810488
Molar Refractivity
90.1321
Polarizability
35.726177
Polar Surface Area
94.83
Rotatable Bonds
14
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.96
LOG S
-3.63
Solubility (Water)
7.69e-02 g/l
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
References
Bioactivity
Navigation