Molecule

ID:4000

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₆S
Molecular Mass
403.44884
Exact Mass
403.1089584
Charge
0
InChI
InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKey
QJKGJGURDPRKGW-LJQANCHMSA-N
Canonic Smiles
COCC#CC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)OC
Isomeric Smiles
COCC#CC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.1755168
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.39771083
LogD (pH = 7.4)
-0.7522853
Log P
2.697976
Molar Refractivity
104.9038
Polarizability
42.07037
Polar Surface Area
101.93
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.42
LOG S
-4.97
Solubility (Water)
4.30e-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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