Molecule

ID:5307

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉F₃N₄O₂S
Molecular Mass
448.4613696
Exact Mass
448.11808153
Charge
0
InChI
InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1
InChIKey
OAWGQHXWGXOUKV-BEFAXECRSA-N
Canonic Smiles
N[C@H]1CN(C[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C
Isomeric Smiles
c1(cc(c(cc1[C@H]1CN(C[C@@H]1N)c1cc(c2cccc(c2)S(=O)(=O)C)ncn1)F)F)F
Calculated Properties
JChem
Acid pKa
19.688145
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.21663941
LogD (pH = 7.4)
0.8114426
Log P
2.8180726
Molar Refractivity
111.9092
Polarizability
43.340813
Polar Surface Area
89.18
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.26
LOG S
-4.47
Solubility (Water)
1.51e-02 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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