Molecule

ID:39642

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃NO₄S
Molecular Mass
323.2881896
Exact Mass
323.04391353
Charge
0
InChI
InChI=1S/C12H12F3NO4S/c13-12(14,15)8-3-1-4-9(7-8)21(19,20)16-6-2-5-10(16)11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18)
InChIKey
RYNZZKHRKJIGHR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
N1(C(C(=O)O)CCC1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1873164
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.288984
LogD (pH = 7.4)
-1.447433
Log P
2.0002143
Molar Refractivity
67.3539
Polarizability
26.036705
Polar Surface Area
74.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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