Molecule

ID:84765

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆ClN₃O₆S
Molecular Mass
437.85414
Exact Mass
437.04483393
Charge
0
InChI
InChI=1S/C18H16ClN3O6S/c1-28-18(23)16(8-11-10-20-15-5-3-2-4-13(11)15)21-29(26,27)12-6-7-14(19)17(9-12)22(24)25/h2-7,9-10,16,20-21H,8H2,1H3
InChIKey
MLDGXLHFVFRCQG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)Cc1c[nH]c2c1cccc2
Isomeric Smiles
S(=O)(=O)(c1ccc(c(c1)[N+](=O)[O-])Cl)NC(C(=O)OC)Cc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
9.149553
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.2946253
LogD (pH = 7.4)
3.2879293
Log P
3.2947116
Molar Refractivity
106.2952
Polarizability
42.387276
Polar Surface Area
134.08
Rotatable Bonds
7
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
No Data Available
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Molecule Details
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References
Bioactivity
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