Molecule

ID:4985

General Information
Structure
Molecular Formula
C₂₃H₂₁N₃O₄S
Molecular Mass
435.49554
Exact Mass
435.12527717
Charge
0
InChI
InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)
InChIKey
HTIZPBXCJPQDEM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1ccccn1)S(=O)(=O)CC
Isomeric Smiles
O=S(=O)(CC)c1ccc(OC)c(c1)Nc1ncc(o1)c1cccc(c1)c1ccccn1
Calculated Properties
JChem
Acid pKa
9.28751
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.583214
LogD (pH = 7.4)
3.607728
Log P
3.6135771
Molar Refractivity
117.4803
Polarizability
48.37824
Polar Surface Area
94.32
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.89
LOG S
-4.21
Solubility (Water)
2.69e-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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