Molecule

ID:4845

General Information
Structure
Molecular Formula
C₁₈H₁₆F₃N₃O₂S
Molecular Mass
395.3987496
Exact Mass
395.09153243
Charge
0
InChI
InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1
InChIKey
HJJAYSSCWGUPKO-ABAIWWIYSA-N
Canonic Smiles
N[C@H]1Cn2c(C[C@@H]1c1cc(F)c(cc1F)F)nc1c2ccc(c1)S(=O)(=O)C
Isomeric Smiles
Fc1cc(F)c(cc1F)[C@H]1Cc2n(C[C@@H]1N)c1ccc(cc1n2)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.673944
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1405427
LogD (pH = 7.4)
-0.07054644
Log P
1.8632221
Molar Refractivity
94.0406
Polarizability
37.243855
Polar Surface Area
77.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.8
LOG S
-4.01
Solubility (Water)
3.89e-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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