Molecule
ID:95774
General Information
Molecular Formula
C₁₃H₁₇F₅N₂S₂
Molecular Mass
360.409496
Exact Mass
360.07533165
Charge
0
InChI
InChI=1S/C7H2F5NS2.C6H15N/c8-1-2(9)4(11)6(13-7(14)15)5(12)3(1)10;1-4-7(5-2)6-3/h(H2,13,14,15);4-6H2,1-3H3
InChIKey
VBROJRSQPNBNEV-UHFFFAOYSA-N
Canonic Smiles
[S-]C(=S)Nc1c(F)c(F)c(c(c1F)F)F.CC[NH+](CC)CC
Isomeric Smiles
Fc1c(c(c(c(c1F)F)NC(=S)[S-])F)F.[NH+](CC)(CC)CC
Calculated Properties
JChem
Acid pKa
1.3007399
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6586123
LogD (pH = 7.4)
2.6577542
Log P
3.801247
Molar Refractivity
54.0044
Polarizability
18.938242
Polar Surface Area
12.03
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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