Molecule

ID:5968

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClO₅
Molecular Mass
338.78276
Exact Mass
338.09210139
Charge
0
InChI
InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+
InChIKey
YUZYDHRGGDTZLG-DUXPYHPUSA-N
Canonic Smiles
O=C1CCCC/C=C/CCOC(=O)c2c(C1)c(Cl)c(cc2O)O
Isomeric Smiles
C1(=O)c2c(cc(c(c2CC(=O)CCCC/C=C/CCO1)Cl)O)O
Calculated Properties
JChem
Acid pKa
7.0258923
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.466294
LogD (pH = 7.4)
3.9592466
Log P
4.4789352
Molar Refractivity
88.7255
Polarizability
33.58575
Polar Surface Area
83.83
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.79
LOG S
-3.37
Solubility (Water)
1.44e-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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