Molecule

ID:106048

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉N₄NaO₈S₂
Molecular Mass
554.52803
Exact Mass
554.05419987
Charge
0
InChI
InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-1/t15-,17-,21-;/m1./s1
InChIKey
REACMANCWHKJSM-DWBVFMGKSA-M
Canonic Smiles
O=C([C@H](S(=O)(=O)[O-])c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc(cc1)C(=O)N.[Na+]
Isomeric Smiles
[Na+].O=C1N2C(=C(CS[C@@H]2[C@@H]1NC(=O)[C@@H](c1ccccc1)S(=O)(=O)[O-])C[n+]1ccc(C(=O)N)cc1)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
-1.0812536
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-7.435669
LogD (pH = 7.4)
-7.4622836
Log P
-5.785873
Molar Refractivity
138.3214
Polarizability
49.44992
Polar Surface Area
193.71
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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