Molecule

ID:85344

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂Cl₂N₂O₆S
Molecular Mass
359.18308
Exact Mass
357.97931247
Charge
0
InChI
InChI=1S/C10H8Cl2N2O4S.2H2O/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18;;/h2-4,15H,1H3,(H,16,17,18);2*1H2
InChIKey
VDFOBUYPZOYNFH-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O.O.O
Isomeric Smiles
n1(c2cc(c(cc2Cl)S(=O)(=O)O)Cl)c(cc(n1)C)O.O.O
Calculated Properties
JChem
Acid pKa
-2.8923361
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.036726248
LogD (pH = 7.4)
-0.749207
Log P
-0.038053412
Molar Refractivity
70.4775
Polarizability
28.36738
Polar Surface Area
92.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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