Molecule

ID:84641

General Information
Structure
Molecular Formula
C₁₂H₂₁ClO₄
Molecular Mass
264.74574
Exact Mass
264.11283683
Charge
0
InChI
InChI=1S/C12H21ClO4/c1-4-12(8-7-9-13,10(14)16-5-2)11(15)17-6-3/h4-9H2,1-3H3
InChIKey
PVSVOHZYIOZHHS-UHFFFAOYSA-N
Canonic Smiles
ClCCCC(C(=O)OCC)(C(=O)OCC)CC
Isomeric Smiles
O=C(C(C(=O)OCC)(CC)CCCCl)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0249066
LogD (pH = 7.4)
3.0249066
Log P
3.0249066
Molar Refractivity
65.8814
Polarizability
26.260244
Polar Surface Area
52.6
Rotatable Bonds
10
Lipinski's Rule of Five
true
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
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References
Bioactivity
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