Geometry & MOs

Info

ID:	430153
PubChem CID:	135170216
Reduced:	NSF3H20C25 (1)
Stoich.:	ABC3D20E25 (1)
Weight, g/mol:	433.102017
ΔH_f, kcal/mol:	-61.75
Dipole, Da:	2.46
IP(EA), eV:	-9.07(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aS,6aR)-4-but-3-en-1-ynyl-5-(2,6-difluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-triazol-4-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(NC2=CC=CC=C2SC1C3=CC=C(C=C3)C(F)(F)F)C4=CC=CC=C4C=C

DOS

IR

Vibrations