Molecule

ID:2540

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄N₂O₉S₂
Molecular Mass
466.44176
Exact Mass
466.01407204
Charge
0
InChI
InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1
InChIKey
MDYIGSPVMWSFEZ-JTQLQIEISA-N
Canonic Smiles
OC(=O)C(=O)Nc1sc2c(c1C(=O)O)CCO[C@H]2COC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
O1[C@H](c2c(CC1)c(c(s2)NC(=O)C(=O)O)C(=O)O)COC1=NS(=O)(=O)c2c1cccc2
Calculated Properties
JChem
Acid pKa
1.8844026
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
-2.7455347
LogD (pH = 7.4)
-4.5259237
Log P
2.2900596
Molar Refractivity
106.067
Polarizability
40.646194
Polar Surface Area
168.66
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.81
LOG S
-4.31
Solubility (Water)
2.26e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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