Molecule

ID:39037

General Information
Structure
MolImage
Molecular Formula
C₂₄H₁₉Cl₂NO₄
Molecular Mass
456.31796
Exact Mass
455.06911345
Charge
0
InChI
InChI=1S/C24H19Cl2NO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKey
QNVHCYWPXIGFGN-QFIPXVFZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)Cl)Cl)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.7064517
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.117159
LogD (pH = 7.4)
2.6068687
Log P
5.909733
Molar Refractivity
118.8057
Polarizability
47.35462
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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