Molecule

ID:5780

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁ClO₅
Molecular Mass
352.80934
Exact Mass
352.10775145
Charge
0
InChI
InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2/b5-3+
InChIKey
VZTAZMSAAIUZJV-HWKANZROSA-N
Canonic Smiles
O=C1CCCCC/C=C/CCOC(=O)c2c(C1)c(Cl)c(cc2O)O
Isomeric Smiles
C1(=O)c2c(cc(c(c2CC(=O)CCCCC/C=C/CCO1)Cl)O)O
Calculated Properties
JChem
Acid pKa
7.0258923
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.910863
LogD (pH = 7.4)
4.4038153
Log P
4.923504
Molar Refractivity
93.3265
Polarizability
35.416508
Polar Surface Area
83.83
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.22
LOG S
-3.6
Solubility (Water)
8.90e-02 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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