Molecule

ID:5476

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂ClN₃O₅S₂
Molecular Mass
471.97808
Exact Mass
471.0689405
Charge
0
InChI
InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-11-13-10-14(20)2-3-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1
InChIKey
LTJNKFUIOOJXNJ-WFASDCNBSA-N
Canonic Smiles
Clc1ccc2c(c1)cc(s2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C
Isomeric Smiles
Clc1ccc2c(c1)cc(S(=O)(=O)N[C@@H]1C(=O)N(CC1)[C@@H](C)C(=O)N1CCOCC1)s2
Calculated Properties
JChem
Acid pKa
8.606287
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1361575
LogD (pH = 7.4)
1.113326
Log P
1.1364586
Molar Refractivity
112.0279
Polarizability
45.70775
Polar Surface Area
96.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-4.14
Solubility (Water)
3.41e-02 g/l
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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