Molecule

ID:126627

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅ClN₂O₄S
Molecular Mass
448.9629
Exact Mass
448.12235597
Charge
0
InChI
InChI=1S/C22H25ClN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3
InChIKey
GYKFWCDBQAFCLJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1Sc2cc(Cl)ccc2N(C(=O)C1OC(=O)C)CCN(C)C
Isomeric Smiles
CC(=O)OC1C(Sc2c(ccc(c2)Cl)N(C1=O)CCN(C)C)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
12.8607235
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.7229251
LogD (pH = 7.4)
2.4967508
Log P
3.3312964
Molar Refractivity
119.1711
Polarizability
46.70133
Polar Surface Area
59.08
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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