Molecule

ID:3259

General Information
Structure
Molecular Formula
C₁₈H₂₁N₃O₆S₃
Molecular Mass
471.57084
Exact Mass
471.05924841
Charge
0
InChI
InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
InChIKey
XSUAVPPTKHUTDX-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(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)OC
Calculated Properties
JChem
Acid pKa
8.14098
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.1394911
LogD (pH = 7.4)
1.1035433
Log P
1.167457
Molar Refractivity
113.4004
Polarizability
45.322823
Polar Surface Area
119.24
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.09
LOG S
-3.81
Solubility (Water)
7.34e-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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