Molecule

ID:3408

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃ClO₆
Molecular Mass
370.82462
Exact Mass
370.11831614
Charge
0
InChI
InChI=1S/C18H23ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h9,11,14-17H,2-8H2,1H3/t9-,11-,14-,15-,16+,17+/m1/s1
InChIKey
AECPBJMOGBFQDN-YMYQVXQQSA-N
Canonic Smiles
O=C1CCCC[C@H]2O[C@@H]2C[C@H](OC(=O)[C@H]2[C@@H](C1)[C@H](Cl)C(=O)CC2=O)C
Isomeric Smiles
C1(=O)[C@@H]2C(=O)CC(=O)[C@H]([C@@H]2CC(=O)CCCC[C@@H]2[C@@H](C[C@@H](C)O1)O2)Cl
Calculated Properties
JChem
Acid pKa
4.8460083
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.0011523
LogD (pH = 7.4)
0.57549566
Log P
2.4976437
Molar Refractivity
88.6301
Polarizability
35.36262
Polar Surface Area
90.04
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.23
LOG S
-3.39
Solubility (Water)
1.52e-01 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