Molecule

ID:71173

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉ClN₂O₄
Molecular Mass
408.91896
Exact Mass
408.1815851
Charge
0
InChI
InChI=1S/C21H29ClN2O4/c1-12(2)9-15(19(25)27-6)18-16(11-23-20(26)28-21(3,4)5)14-10-13(22)7-8-17(14)24-18/h7-8,10,12,15,24H,9,11H2,1-6H3,(H,23,26)
InChIKey
VQSCIKOKBVQNIK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1[nH]c2c(c1CNC(=O)OC(C)(C)C)cc(cc2)Cl)CC(C)C
Isomeric Smiles
C(=O)(C(CC(C)C)c1[nH]c2c(c1CNC(=O)OC(C)(C)C)cc(cc2)Cl)OC
Calculated Properties
JChem
Acid pKa
13.753549
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.7167044
LogD (pH = 7.4)
4.7167044
Log P
4.7167044
Molar Refractivity
109.575
Polarizability
43.99704
Polar Surface Area
80.42
Rotatable Bonds
9
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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