Molecule

ID:103404

General Information
Structure
MolImage
Molecular Formula
C₃₇H₄₀N₂Na₄O₁₃S
Molecular Mass
844.74318
Exact Mass
844.18418747
Charge
0
InChI
InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4
InChIKey
DIZZDZCUMBBRSG-UHFFFAOYSA-J
Canonic Smiles
[O-]C(=O)CN(Cc1c(O)c(cc(c1C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].[Na+].CC(C)c1c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c(C)c(c1)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C
Calculated Properties
JChem
Acid pKa
1.9336019
H Acceptors
14
H Donor
2
LogD (pH = 5.5)
-4.8982444
LogD (pH = 7.4)
-7.428298
Log P
-0.4982241
Molar Refractivity
237.353
Polarizability
74.30564
Polar Surface Area
250.83
Rotatable Bonds
16
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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