Molecule

ID:122572

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈FNO₄S
Molecular Mass
315.3604232
Exact Mass
315.09405728
Charge
0
InChI
InChI=1S/C14H18FNO4S/c15-12-5-7-13(8-6-12)21(19,20)16-9-10-1-3-11(4-2-10)14(17)18/h5-8,10-11,16H,1-4,9H2,(H,17,18)/t10-,11-
InChIKey
AISZJTPLQRGKDX-XYPYZODXSA-N
Canonic Smiles
OC(=O)[C@@H]1CC[C@H](CC1)CNS(=O)(=O)c1ccc(cc1)F
Isomeric Smiles
S(=O)(=O)(NC[C@@H]1CC[C@@H](C(=O)O)CC1)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
3.5275984
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.31753507
LogD (pH = 7.4)
-1.0859551
Log P
2.2826824
Molar Refractivity
75.3139
Polarizability
29.910135
Polar Surface Area
83.47
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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