Molecule

ID:4929

General Information
Structure
Molecular Formula
C₁₇H₂₂ClN₃O₅S₂
Molecular Mass
447.95668
Exact Mass
447.0689405
Charge
0
InChI
InChI=1S/C17H22ClN3O5S2/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/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
InChIKey
ACEFOQMQINFMRW-DYCFVMESSA-N
Canonic Smiles
C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)/C=C/c1ccc(s1)Cl)C(=O)N1CCOCC1
Isomeric Smiles
Clc1ccc(/C=C/S(=O)(=O)N[C@H]2CCN(C2=O)[C@@H](C)C(=O)N2CCOCC2)s1
Calculated Properties
JChem
Acid pKa
9.182839
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.3941961
LogD (pH = 7.4)
0.3879896
Log P
0.39427593
Molar Refractivity
105.3542
Polarizability
41.86526
Polar Surface Area
96.02
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.7
LOG S
-3.56
Solubility (Water)
1.22e-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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