Molecule

ID:5331

General Information
Structure
Molecular Formula
C₂₃H₂₀N₂O₅S
Molecular Mass
436.4803
Exact Mass
436.10929275
Charge
0
InChI
InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)
InChIKey
GYILVHHTCYNIOS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2)Nc1ccccc1C(=O)O
Isomeric Smiles
N1(S(=O)(=O)c2cc(C(=O)Nc3c(cccc3)C(=O)O)ccc2)Cc2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
3.551387
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2482378
LogD (pH = 7.4)
0.83105
Log P
4.190458
Molar Refractivity
118.7212
Polarizability
44.939217
Polar Surface Area
103.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.23
LOG S
-4.8
Solubility (Water)
6.91e-03 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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