Molecule

ID:101697

General Information
Structure
Molecular Formula
C₁₂H₇ClF₃NO₃S
Molecular Mass
337.7020896
Exact Mass
336.97872643
Charge
0
InChI
InChI=1S/C12H7ClF3NO3S/c13-21(18,19)9-5-3-8(4-6-9)20-11-10(12(14,15)16)2-1-7-17-11/h1-7H
InChIKey
FDAYBQVWHDJJOL-UHFFFAOYSA-N
Canonic Smiles
FC(c1cccnc1Oc1ccc(cc1)S(=O)(=O)Cl)(F)F
Isomeric Smiles
S(=O)(=O)(c1ccc(Oc2c(C(F)(F)F)cccn2)cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.674455
LogD (pH = 7.4)
3.6744695
Log P
3.6744697
Molar Refractivity
70.6233
Polarizability
27.162657
Polar Surface Area
56.26
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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