Molecule

ID:5477

General Information
Structure
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)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1
InChIKey
PHLKBODTBJLXRD-WFASDCNBSA-N
Canonic Smiles
Clc1ccc2c(c1)sc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C
Isomeric Smiles
Clc1cc2c(cc(S(=O)(=O)N[C@H]3CCN(C3=O)[C@@H](C)C(=O)N3CCOCC3)s2)cc1
Calculated Properties
JChem
Acid pKa
8.607217
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1361581
LogD (pH = 7.4)
1.1133739
Log P
1.1364586
Molar Refractivity
112.0279
Polarizability
45.70953
Polar Surface Area
96.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.03
LOG S
-4.17
Solubility (Water)
3.22e-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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