Geometry & MOs

Info

ID:	425253
PubChem CID:	135125656
Reduced:	ClINF2H3C7 (1)
Stoich.:	ABCD2E3F7 (1)
Weight, g/mol:	594.08603
ΔH_f, kcal/mol:	-29.21
Dipole, Da:	0.22
IP(EA), eV:	-9.65(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

Drug info:

PubChemData

Smile

C1=C(C(=CN=C1C(=CI)F)Cl)F

DOS

IR

Vibrations