Molecule

ID:5839

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀N₂O₅S
Molecular Mass
400.4482
Exact Mass
400.10929275
Charge
0
InChI
InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
InChIKey
PFAYCUAUBOGVDX-AWEZNQCLSA-N
Canonic Smiles
O=C1N(C)c2c(C1=O)cc(cc2)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Isomeric Smiles
S(=O)(=O)(N1[C@@H](CCC1)COc1ccccc1)c1cc2C(=O)C(=O)N(c2cc1)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.9786067
LogD (pH = 7.4)
1.9786067
Log P
1.9786067
Molar Refractivity
103.3056
Polarizability
40.437943
Polar Surface Area
83.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.89
LOG S
-3.87
Solubility (Water)
5.35e-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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