Molecule

ID:115696

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉FN₂S
Molecular Mass
314.4202632
Exact Mass
314.12529784
Charge
0
InChI
InChI=1S/C18H19FN2S/c1-13-18(22-11-10-20)16-4-2-3-5-17(16)21(13)12-14-6-8-15(19)9-7-14/h2-9H,10-12,20H2,1H3
InChIKey
ZUDWCUUWYDBGJX-UHFFFAOYSA-N
Canonic Smiles
NCCSc1c(C)n(c2c1cccc2)Cc1ccc(cc1)F
Isomeric Smiles
n1(c(c(c2c1cccc2)SCCN)C)Cc1ccc(F)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.9462381
LogD (pH = 7.4)
1.8867744
Log P
3.933968
Molar Refractivity
92.9318
Polarizability
36.589607
Polar Surface Area
30.95
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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