Molecule

ID:5700

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀Cl₂N₂O₃
Molecular Mass
383.269
Exact Mass
382.08509787
Charge
0
InChI
InChI=1S/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)
InChIKey
AYKUIRSGEMLIFT-UHFFFAOYSA-N
Canonic Smiles
NCCOc1c(Cl)cc(cc1Cl)C(=O)Nc1cccc(c1)OC(C)C
Isomeric Smiles
CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1
Calculated Properties
JChem
Acid pKa
11.630514
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9727068
LogD (pH = 7.4)
2.0784657
Log P
3.9342766
Molar Refractivity
101.2447
Polarizability
38.835148
Polar Surface Area
73.58
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.06
LOG S
-5.44
Solubility (Water)
1.38e-03 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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