Molecule

ID:2958

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O₆S₃
Molecular Mass
457.54426
Exact Mass
457.04359834
Charge
0
InChI
InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)
InChIKey
PZLYYZPXSSNGJS-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)CN1CCOCC1
Isomeric Smiles
S(=O)(=O)(N)c1cc2c(s1)S(=O)(=O)N(C(=C2)CN1CCOCC1)c1cc(ccc1)O
Calculated Properties
JChem
Acid pKa
8.116406
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.99326235
LogD (pH = 7.4)
0.953106
Log P
1.0215629
Molar Refractivity
108.9181
Polarizability
43.429955
Polar Surface Area
130.24
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.96
LOG S
-3.5
Solubility (Water)
1.46e-01 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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