Geometry & MOs

Info

ID:	152245
PubChem CID:	56311136
Reduced:	SO3N4C21H26 (1)
Stoich.:	AB3C4D21E26 (1)
Weight, g/mol:	434.231791
ΔH_f, kcal/mol:	-87.75
Dipole, Da:	6.29
IP(EA), eV:	-8.84(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC(=O)N2CCN(CC2)CC(=O)NC(=O)NCC3=CC=CS3

DOS

IR

Vibrations