Molecule

ID:108449

General Information
Structure
MolImage
Molecular Formula
C₃₇H₃₄ClN₂NaO₆S₂
Molecular Mass
725.24843
Exact Mass
724.14445078
Charge
0
InChI
InChI=1S/C37H35ClN2O6S2.Na/c1-3-39(25-27-9-7-11-33(23-27)47(41,42)43)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)38)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)48(44,45)46;/h5-24H,3-4,25-26H2,1-2H3,(H-,41,42,43,44,45,46);/q;+1/p-1
InChIKey
SHBDDIJUSNNBLQ-UHFFFAOYSA-M
Canonic Smiles
CC/[N+](=C/1\C=C/C(=C(/c2ccccc2Cl)\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C\1/C=C/C(=[N+](/CC)\Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
-2.2142437
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
4.142085
LogD (pH = 7.4)
4.06419
Log P
5.382479
Molar Refractivity
214.1041
Polarizability
74.63726
Polar Surface Area
120.65
Rotatable Bonds
11
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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