Molecule

ID:5010

General Information
Structure
Molecular Formula
C₁₉H₁₅FN₆OS₃
Molecular Mass
458.5554032
Exact Mass
458.04535035
Charge
0
InChI
InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)
InChIKey
SJTQKYKXCYVFHX-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Sc1ccc(nc1C(=O)Nc1scc(n1)C)Sc1nncn1C
Isomeric Smiles
Cc1csc(n1)NC(=O)c1c(ccc(n1)Sc1nncn1C)Sc1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
8.196992
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.6504817
LogD (pH = 7.4)
4.590518
Log P
4.6513844
Molar Refractivity
121.7749
Polarizability
44.335575
Polar Surface Area
85.59
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.76
LOG S
-4.32
Solubility (Water)
2.19e-02 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