Molecule

ID:390

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉F₃N₂S
Molecular Mass
352.4170696
Exact Mass
352.12210428
Charge
0
InChI
InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKey
XSCGXQMFQXDFCW-UHFFFAOYSA-N
Canonic Smiles
CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C
Isomeric Smiles
S1c2c(N(CCCN(C)C)c3c1cccc3)cc(cc2)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.52148
LogD (pH = 7.4)
3.013445
Log P
4.808804
Molar Refractivity
94.9252
Polarizability
35.040066
Polar Surface Area
6.48
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.95
LOG S
-5.29
Solubility (Water)
1.80e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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