Geometry & MOs

Info

ID:

429800

PubChem CID:

135169852

Reduced:

ClOF4N9H16C22 (1)

Stoich.:

ABC4D9E16F22 (1)

Weight, g/mol:

690.227449

ΔHf, kcal/mol:

-48.88

Dipole, Da:

6.9

IP(EA), eV:

 -8.53(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[4-[4-[[5-cyano-6-(triazol-2-yl)pyridin-3-yl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Drug info:

PubChemData

Smile

CNC1=NC=C(C2=C1C(=CC=C2)F)N3C(=C(C=N3)C(=O)NC4=CC(=C(N=C4)N5NCC=N5)Cl)C(F)(F)F

DOS

IR

Vibrations