Molecule

ID:96320

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄F₅NO₂S
Molecular Mass
391.355576
Exact Mass
391.06654079
Charge
0
InChI
InChI=1S/C17H14F5NO2S/c18-11-12(19)14(21)16(15(22)13(11)20)25-17(24)9-3-5-23(6-4-9)8-10-2-1-7-26-10/h1-2,7,9H,3-6,8H2
InChIKey
ZANIAEUMQOHKCJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCN(CC1)Cc1cccs1)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
s1cccc1CN1CCC(C(=O)Oc2c(c(c(c(c2F)F)F)F)F)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.904343
LogD (pH = 7.4)
3.6731386
Log P
4.417997
Molar Refractivity
85.5012
Polarizability
31.853926
Polar Surface Area
29.54
Rotatable Bonds
5
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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