Molecule

ID:39075

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₈Cl₂N₂O₄
Molecular Mass
527.43892
Exact Mass
526.14261275
Charge
0
InChI
InChI=1S/C28H28Cl2N2O4/c29-13-15-32(16-14-30)20-11-9-19(10-12-20)17-26(27(33)34)31-28(35)36-18-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-12,25-26H,13-18H2,(H,31,35)(H,33,34)/t26-/m0/s1
InChIKey
AVJVPROWJLZHME-SANMLTNESA-N
Canonic Smiles
ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)CCCl
Isomeric Smiles
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)N(CCCl)CCCl
Calculated Properties
JChem
Acid pKa
3.8204381
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.448081
LogD (pH = 7.4)
2.8819253
Log P
6.138667
Molar Refractivity
142.3113
Polarizability
55.731876
Polar Surface Area
78.87
Rotatable Bonds
12
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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