Molecule

ID:39722

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂ClNO₅
Molecular Mass
403.85608
Exact Mass
403.11865049
Charge
0
InChI
InChI=1S/C21H22ClNO5/c1-27-16-9-8-13(12-17(16)28-2)19-18(21(25)26)14-6-3-4-7-15(14)20(24)23(19)11-5-10-22/h3-4,6-9,12,18-19H,5,10-11H2,1-2H3,(H,25,26)
InChIKey
PORWWRQKDWMLQF-UHFFFAOYSA-N
Canonic Smiles
ClCCCN1C(c2ccc(c(c2)OC)OC)C(C(=O)O)c2c(C1=O)cccc2
Isomeric Smiles
N1(C(C(c2c(C1=O)cccc2)C(=O)O)c1cc(c(cc1)OC)OC)CCCCl
Calculated Properties
JChem
Acid pKa
4.0122824
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3854117
LogD (pH = 7.4)
-0.26886907
Log P
2.883126
Molar Refractivity
105.7432
Polarizability
40.49219
Polar Surface Area
76.07
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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