Geometry & MOs

Info

ID:	79665
PubChem CID:	49829906
Reduced:	ClNO5H20C21 (1)
Stoich.:	ABC5D20E21 (1)
Weight, g/mol:	418.093346
ΔH_f, kcal/mol:	-150.99
Dipole, Da:	3.63
IP(EA), eV:	-9.04(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)Cl)OCC(=O)OCC(=O)NC(C)C2=CC3=CC=CC=C3O2

DOS

IR

Vibrations