Geometry & MOs

Info

ID:	425086
PubChem CID:	135125130
Reduced:	BrSF3N3O4C14H15 (1)
Stoich.:	ABC3D3E4F14G15 (1)
Weight, g/mol:	466.142817
ΔH_f, kcal/mol:	-244.56
Dipole, Da:	4.07
IP(EA), eV:	-9.16(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

Drug info:

PubChemData

Smile

CC1(CS(N(C(=N1)NC(=O)O)C)(O)O)C2=C(C(=CC(=C2)C=C(F)Br)F)F

DOS

IR

Vibrations