Molecule

ID:70496

General Information
Structure
MolImage
Molecular Formula
C₃₁H₄₅ClN₂O₅S
Molecular Mass
593.2174
Exact Mass
592.27377123
Charge
0
InChI
InChI=1S/C31H44N2O5S.ClH/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3;/h13-18,23,32H,5-12,19-22H2,1-4H3;1H
InChIKey
DWKVCQXJYURSIQ-UHFFFAOYSA-N
Canonic Smiles
CCCCc1oc2c(c1C(=O)c1ccc(cc1)OCCCN(CCCC)CCCC)cc(cc2)NS(=O)(=O)C.Cl
Isomeric Smiles
CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(=O)c1ccc(cc1)OCCCN(CCCC)CCCC.Cl
Calculated Properties
JChem
Acid pKa
9.08165
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7408729
LogD (pH = 7.4)
3.9574606
Log P
5.277916
Molar Refractivity
158.1284
Polarizability
63.254486
Polar Surface Area
88.85
Rotatable Bonds
17
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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