Molecule

ID:129158

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈ClN₃O₄S
Molecular Mass
453.98272
Exact Mass
453.14890507
Charge
0
InChI
InChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3
InChIKey
BSLXKMCHXRCBIH-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)cc(cc1C(Nc1cc(ccc1S(=O)(=O)C)N1CCNCC1)C)Cl
Isomeric Smiles
COc1cc(Cl)cc(c1OC)C(C)Nc1cc(ccc1S(=O)(=O)C)N1CCNCC1
Calculated Properties
JChem
Acid pKa
14.328815
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.59569055
LogD (pH = 7.4)
1.0339248
Log P
2.2881982
Molar Refractivity
122.202
Polarizability
46.95501
Polar Surface Area
79.9
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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