Geometry & MOs

Info

ID:	307275
PubChem CID:	125299324
Reduced:	BrON5H12C13 (1)
Stoich.:	ABC5D12E13 (1)
Weight, g/mol:	438.133732
ΔH_f, kcal/mol:	66.17
Dipole, Da:	4.48
IP(EA), eV:	-9.15(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2R)-3-butyl-6-methyl-4-oxo-2H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=NC2=NC(=NN2C(=O)C1)NCC3=CC(=CC=C3)Br

DOS

IR

Vibrations