Molecule

ID:5901

General Information
Structure
Molecular Formula
C₂₁H₂₇ClFNO₄S
Molecular Mass
443.9597832
Exact Mass
443.13333525
Charge
0
InChI
InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12-,13-,14+,18-,21-
InChIKey
ULLPKOZNMAWTIP-JGSHYQHOSA-N
Canonic Smiles
Fc1ccc(c(c1)Cl)OC(C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)S(=O)(=O)C)(C)C
Isomeric Smiles
c1(c(cc(cc1)F)Cl)OC(C)(C)C(=O)N[C@@H]1[C@H]2C[C@]3(C[C@@H]1C[C@@H](C2)C3)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
13.50038
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9933364
LogD (pH = 7.4)
2.993336
Log P
2.9933364
Molar Refractivity
108.7081
Polarizability
43.48882
Polar Surface Area
72.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.61
LOG S
-5.49
Solubility (Water)
1.44e-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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