Molecule

ID:42351

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇ClF₃N₃O₂S
Molecular Mass
373.7374896
Exact Mass
372.98995982
Charge
0
InChI
InChI=1S/C14H7ClF3N3O2S/c15-8-3-1-7(2-4-8)10-6-24-13(20-10)21-11(14(16,17)18)9(5-19-21)12(22)23/h1-6H,(H,22,23)
InChIKey
MTSSIDJMQWKVKU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc(n1)n1ncc(c1C(F)(F)F)C(=O)O
Isomeric Smiles
c1(n(c2nc(cs2)c2ccc(cc2)Cl)ncc1C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.2866404
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2978082
LogD (pH = 7.4)
1.0654767
Log P
4.49466
Molar Refractivity
81.7778
Polarizability
30.992723
Polar Surface Area
68.01
Rotatable Bonds
4
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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