Molecule

ID:105938

General Information
Structure
MolImage
Molecular Formula
C₃₇H₃₄N₂Na₂O₁₀S₃
Molecular Mass
808.8478
Exact Mass
808.11709686
Charge
0
InChI
InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2
InChIKey
RZSYLLSAWYUBPE-UHFFFAOYSA-L
Canonic Smiles
CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2S(=O)(=O)[O-])O)/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[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)/c1ccc(O)cc1S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.393778
H Acceptors
11
H Donor
1
LogD (pH = 5.5)
0.040639054
LogD (pH = 7.4)
-0.05096372
Log P
2.312153
Molar Refractivity
220.781
Polarizability
77.90739
Polar Surface Area
198.08
Rotatable Bonds
12
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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