Molecule

ID:84129

General Information
Structure
Molecular Formula
C₂₀H₂₂Cl₃NO₃
Molecular Mass
430.75258
Exact Mass
429.06652661
Charge
0
InChI
InChI=1S/C20H22Cl3NO3/c21-14-20(25)24-16-6-8-17(9-7-16)26-11-3-1-2-4-12-27-19-10-5-15(22)13-18(19)23/h5-10,13H,1-4,11-12,14H2,(H,24,25)
InChIKey
DZQBMRUGZVIUSD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)OCCCCCCOc1ccc(cc1Cl)Cl
Isomeric Smiles
N(c1ccc(cc1)OCCCCCCOc1c(cc(cc1)Cl)Cl)C(=O)CCl
Calculated Properties
JChem
Acid pKa
13.959614
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.9092274
LogD (pH = 7.4)
5.9092274
Log P
5.9092274
Molar Refractivity
111.0112
Polarizability
42.831184
Polar Surface Area
47.56
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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