Molecule

ID:5011

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅F₃N₆OS₂
Molecular Mass
464.4872096
Exact Mass
464.07008579
Charge
0
InChI
InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
InChIKey
JJHXPDTVQKWKHA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1c(CCNc2c3c(ccs3)ncn2)sc(n1)NC(=O)Nc1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
10.16503
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
4.8809934
LogD (pH = 7.4)
4.889889
Log P
4.8907204
Molar Refractivity
116.11
Polarizability
41.772255
Polar Surface Area
91.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.0
LOG S
-5.12
Solubility (Water)
3.49e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation