Molecule

ID:100255

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁F₅N₂O₂S
Molecular Mass
390.327756
Exact Mass
390.0461397
Charge
0
InChI
InChI=1S/C16H11F5N2O2S/c17-10-11(18)13(20)15(14(21)12(10)19)25-16(24)8-1-2-22-9(7-8)23-3-5-26-6-4-23/h1-2,7H,3-6H2
InChIKey
CXWZKWSFJLNFMF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccnc(c1)N1CCSCC1)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
n1ccc(cc1N1CCSCC1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.149687
LogD (pH = 7.4)
4.1935873
Log P
4.1941786
Molar Refractivity
86.8882
Polarizability
31.298996
Polar Surface Area
42.43
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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