Molecule

ID:4863

General Information
Structure
Molecular Formula
C₁₈H₂₄ClN₃O₅S₂
Molecular Mass
461.98326
Exact Mass
461.08459056
Charge
0
InChI
InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1
InChIKey
YMJHMJLNQLVUAV-GHYUOPHCSA-N
Canonic Smiles
O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)/C=C(/c1ccc(s1)Cl)\C
Isomeric Smiles
Clc1ccc(/C(=C/S(=O)(=O)N[C@H]2CCN(C2=O)[C@@H](C)C(=O)N2CCOCC2)/C)s1
Calculated Properties
JChem
Acid pKa
9.047854
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.69356155
LogD (pH = 7.4)
0.6851209
Log P
0.6936706
Molar Refractivity
109.6362
Polarizability
43.68687
Polar Surface Area
96.02
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.87
LOG S
-3.76
Solubility (Water)
8.04e-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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