Molecule

ID:2061

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁Cl₂NO₅
Molecular Mass
450.31184
Exact Mass
449.07967814
Charge
0
InChI
InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)
InChIKey
JTGPYFFQVOIJKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCn1c(cc2c1ccc(c2)OCc1c(Cl)cccc1Cl)C(=O)O
Isomeric Smiles
OC(=O)CCCCCn1c(cc2cc(OCc3c(Cl)cccc3Cl)ccc12)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3122144
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.3039923
LogD (pH = 7.4)
-0.7345231
Log P
5.5409536
Molar Refractivity
114.6013
Polarizability
45.239777
Polar Surface Area
88.76
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.51
LOG S
-5.74
Solubility (Water)
8.23e-04 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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