Molecule

ID:86395

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄ClN₃O₅
Molecular Mass
433.88536
Exact Mass
433.14044856
Charge
0
InChI
InChI=1S/C21H24ClN3O5/c1-3-29-20(27)14-5-7-16(8-6-14)25-19(26)18(22)17(13-23-25)24-11-9-15(10-12-24)21(28)30-4-2/h5-8,13,15H,3-4,9-12H2,1-2H3
InChIKey
DAGHATPLPZFFDE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)c1cnn(c(=O)c1Cl)c1ccc(cc1)C(=O)OCC
Isomeric Smiles
n1(c2ccc(cc2)C(=O)OCC)c(=O)c(c(N2CCC(C(=O)OCC)CC2)cn1)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.8571393
LogD (pH = 7.4)
2.8571677
Log P
2.8571682
Molar Refractivity
113.7942
Polarizability
42.748768
Polar Surface Area
88.51
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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