Molecule

ID:5917

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClO₅
Molecular Mass
324.75618
Exact Mass
324.07645132
Charge
0
InChI
InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+
InChIKey
AQKZYZQONWDDLS-HNQUOIGGSA-N
Canonic Smiles
O=C1CCC/C=C/CCOC(=O)c2c(C1)c(Cl)c(cc2O)O
Isomeric Smiles
C1(=O)OCC/C=C/CCCC(=O)Cc2c1c(cc(c2Cl)O)O
Calculated Properties
JChem
Acid pKa
7.0258923
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.021725
LogD (pH = 7.4)
3.5146778
Log P
4.0343666
Molar Refractivity
84.1245
Polarizability
31.756529
Polar Surface Area
83.83
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.33
LOG S
-3.42
Solubility (Water)
1.22e-01 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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