Molecule

ID:4928

General Information
Structure
Molecular Formula
C₁₇H₂₄ClN₃O₅S₂
Molecular Mass
449.97256
Exact Mass
449.08459056
Charge
0
InChI
InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
InChIKey
IAUZEBLXCOCAFL-JSGCOSHPSA-N
Canonic Smiles
C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)CCc1ccc(s1)Cl)C(=O)N1CCOCC1
Isomeric Smiles
Clc1ccc(CCS(=O)(=O)N[C@H]2CCN(C2=O)[C@@H](C)C(=O)N2CCOCC2)s1
Calculated Properties
JChem
Acid pKa
9.220339
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.22403939
LogD (pH = 7.4)
0.218342
Log P
0.22411263
Molar Refractivity
105.0305
Polarizability
42.047173
Polar Surface Area
96.02
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.47
LOG S
-3.19
Solubility (Water)
2.91e-01 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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