Molecule

ID:710

General Information
Structure
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Molecular Formula
C₂₁H₂₄F₃N₃S
Molecular Mass
407.4955696
Exact Mass
407.16430344
Charge
0
InChI
InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
InChIKey
ZEWQUBUPAILYHI-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
Isomeric Smiles
S1c2c(N(CCCN3CCN(CC3)C)c3c1cccc3)cc(cc2)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8602431
LogD (pH = 7.4)
3.6257002
Log P
4.655924
Molar Refractivity
110.9753
Polarizability
41.350826
Polar Surface Area
9.72
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.87
LOG S
-4.67
Solubility (Water)
8.76e-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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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