Molecule

ID:100600

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₃NO₅S
Molecular Mass
347.2665296
Exact Mass
347.00752802
Charge
0
InChI
InChI=1S/C13H8F3NO5S/c1-21-12(18)11-10(4-5-23-11)22-9-3-2-7(13(14,15)16)6-8(9)17(19)20/h2-6H,1H3
InChIKey
SANSDZOSLVQHLX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
s1ccc(c1C(=O)OC)Oc1c(cc(cc1)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.207724
LogD (pH = 7.4)
4.207724
Log P
4.207724
Molar Refractivity
74.5124
Polarizability
27.155561
Polar Surface Area
81.35
Rotatable Bonds
6
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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