Molecule

ID:103682

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₀N₂NaO₅S
Molecular Mass
459.47007
Exact Mass
459.09906203
Charge
0
InChI
InChI=1S/C23H20N2O5S.Na/c1-11-8-12(2)21(13(3)9-11)25-16-10-17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27;/h4-10,25H,24H2,1-3H3,(H,28,29,30);
InChIKey
SVSGVGUAHPLLJB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)C)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O.[Na]
Isomeric Smiles
[Na].Cc1cc(C)c(Nc2cc(c(N)c3c2C(=O)c2ccccc2C3=O)S(=O)(=O)O)c(C)c1
Calculated Properties
JChem
Acid pKa
-2.7542171
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
3.8244753
LogD (pH = 7.4)
3.824478
Log P
4.565623
Molar Refractivity
120.0837
Polarizability
45.059986
Polar Surface Area
126.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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