Molecule

ID:6221

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆F₃N₃O₃S
Molecular Mass
423.4088496
Exact Mass
423.08644705
Charge
0
InChI
InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2
InChIKey
OFBFUNBBOQCNFX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(s1)C(C(F)(F)F)(O)O)N1CCn2c(C1)ncc2c1ccccc1
Isomeric Smiles
c1ccccc1c1cnc2CN(CCn12)C(=O)c1sc(cc1)C(C(F)(F)F)(O)O
Calculated Properties
JChem
Acid pKa
7.109674
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3098998
LogD (pH = 7.4)
2.1824274
Log P
2.4854984
Molar Refractivity
99.8431
Polarizability
38.225872
Polar Surface Area
78.59
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.62
LOG S
-3.56
Solubility (Water)
1.16e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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