Molecule

ID:5054

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆F₂N₆O
Molecular Mass
382.3667464
Exact Mass
382.1353656
Charge
0
InChI
InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
InChIKey
GIZYIOOBBUHOBS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)N=C(N)c1c(N2)c(F)ccc1F
Isomeric Smiles
c1(ccc(c2C(=NC3(Nc12)CCN(CC3)C(=O)c1cnc(cc1)C#N)N)F)F
Calculated Properties
JChem
Acid pKa
9.87767
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.3195328
LogD (pH = 7.4)
1.7464217
Log P
1.7573011
Molar Refractivity
98.8032
Polarizability
35.75286
Polar Surface Area
107.4
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.94
LOG S
-3.9
Solubility (Water)
4.78e-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