Molecule

ID:6102

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀ClNO₆S
Molecular Mass
425.8832
Exact Mass
425.06998605
Charge
0
InChI
InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
InChIKey
ROSNVSQTEGHUKU-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)C1(CCOCC1)CS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl
Isomeric Smiles
c1c(ccc(c1)Oc1ccc(cc1)S(=O)(=O)CC1(CCOCC1)C(=O)NO)Cl
Calculated Properties
JChem
Acid pKa
8.824364
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2512267
LogD (pH = 7.4)
2.2354622
Log P
2.2514315
Molar Refractivity
104.0198
Polarizability
41.44057
Polar Surface Area
101.93
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.41
LOG S
-4.57
Solubility (Water)
1.15e-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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