Molecule

ID:100263

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₅N₂O₃S
Molecular Mass
380.289876
Exact Mass
380.02540426
Charge
0
InChI
InChI=1S/C14H9F5N2O3S/c15-7-8(16)10(18)12(11(19)9(7)17)24-13(22)6-5-25-14(20-6)21-1-3-23-4-2-21/h5H,1-4H2
InChIKey
NABJYXXXUIZUOT-UHFFFAOYSA-N
Canonic Smiles
O=C(c1csc(n1)N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
s1c(nc(c1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7666247
LogD (pH = 7.4)
3.7666273
Log P
3.7666273
Molar Refractivity
76.7557
Polarizability
27.98773
Polar Surface Area
51.66
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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