Molecule

ID:111559

General Information
Structure
MolImage
Molecular Formula
C₃₆H₂₇Cl₂N₂NaO₈S
Molecular Mass
741.56895
Exact Mass
740.07628648
Charge
0
InChI
InChI=1S/C36H28Cl2N2O8S.Na/c1-3-46-23-9-5-20(6-10-23)39-21-7-12-25-30(17-21)48-31-18-22(40-29-16-11-24(47-4-2)19-32(29)49(43,44)45)8-13-26(31)33(25)34-27(37)14-15-28(38)35(34)36(41)42;/h5-19,39H,3-4H2,1-2H3,(H,41,42)(H,43,44,45);/q;+1/p-1
InChIKey
SNKAETNQJVDAOJ-UHFFFAOYSA-M
Canonic Smiles
CCOc1ccc(cc1)Nc1ccc2c(c1)oc1c(c2c2c(Cl)ccc(c2C(=O)[O-])Cl)cc/c(=N\c2ccc(cc2S(=O)(=O)O)OCC)/c1.[Na+]
Isomeric Smiles
[Na+].CCOc1ccc(Nc2cc3c(cc2)c(c2cc/c(=N\c4c(cc(OCC)cc4)S(=O)(=O)O)/cc2o3)c2c(Cl)ccc(Cl)c2C(=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
-3.2055204
H Acceptors
10
H Donor
2
LogD (pH = 5.5)
4.1228724
LogD (pH = 7.4)
2.0300014
Log P
7.668329
Molar Refractivity
212.1563
Polarizability
71.74235
Polar Surface Area
146.58
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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