Molecule

ID:36312

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈Cl₂N₂O₄
Molecular Mass
397.25252
Exact Mass
396.06436243
Charge
0
InChI
InChI=1S/C18H18Cl2N2O4/c1-26-14-5-3-13(4-6-14)22(11-18(24)25)10-17(23)21-9-12-2-7-15(19)16(20)8-12/h2-8H,9-11H2,1H3,(H,21,23)(H,24,25)
InChIKey
CKEOIDCQRJEWGE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)O)CC(=O)NCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
N(CC(=O)NCc1cc(c(cc1)Cl)Cl)(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.8194363
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5454555
LogD (pH = 7.4)
-0.024467919
Log P
3.228881
Molar Refractivity
100.0601
Polarizability
38.366814
Polar Surface Area
78.87
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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