Molecule

ID:103577

General Information
Structure
MolImage
Molecular Formula
C₃₁H₂₈N₂Na₄O₁₃S
Molecular Mass
760.5837
Exact Mass
760.09028709
Charge
0
InChI
InChI=1S/C31H32N2O13S.4Na/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41;;;;/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;/q;4*+1/p-4
InChIKey
YIIQUYHVWRJXEM-UHFFFAOYSA-J
Canonic Smiles
[O-]C(=O)CN(Cc1cc(cc(c1O)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)[O-])CC(=O)[O-])O)CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].[Na+].Cc1c(O)c(CN(CC(=O)[O-])CC(=O)[O-])cc(c1)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1
Calculated Properties
JChem
Acid pKa
1.7009012
H Acceptors
14
H Donor
2
LogD (pH = 5.5)
-7.8401675
LogD (pH = 7.4)
-10.040226
Log P
-2.8623013
Molar Refractivity
208.9714
Polarizability
63.493008
Polar Surface Area
250.83
Rotatable Bonds
14
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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