Molecule

ID:39397

General Information
Structure
Molecular Formula
C₂₅H₂₁Cl₂NO₄
Molecular Mass
470.34454
Exact Mass
469.08476352
Charge
0
InChI
InChI=1S/C25H21Cl2NO4/c26-22-10-9-15(12-23(22)27)11-16(13-24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,16,21H,11,13-14H2,(H,28,31)(H,29,30)/t16-/m1/s1
InChIKey
NVROSHMPZXMHHP-MRXNPFEDSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1ccc(c(c1)Cl)Cl)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl)Cl
Calculated Properties
JChem
Acid pKa
4.1203184
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.6001897
LogD (pH = 7.4)
2.9084995
Log P
5.9945564
Molar Refractivity
123.43
Polarizability
49.19353
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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