Molecule

ID:5383

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₃S
Molecular Mass
352.83578
Exact Mass
352.06484109
Charge
0
InChI
InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1
InChIKey
YTBGBMPLINFTBQ-OAHLLOKOSA-N
Canonic Smiles
OC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)Cl
Isomeric Smiles
OC[C@@H]1NCc2cc(ccc2C1)S(=O)(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
7.63948
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.45583788
LogD (pH = 7.4)
1.1647667
Log P
1.3937794
Molar Refractivity
90.2151
Polarizability
35.773056
Polar Surface Area
78.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.22
LOG S
-3.71
Solubility (Water)
6.83e-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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