Geometry & MOs

Info

ID:	178667
PubChem CID:	76365051
Reduced:	SO2N5C21H29 (1)
Stoich.:	AB2C5D21E29 (1)
Weight, g/mol:	408.15247
ΔH_f, kcal/mol:	-30.77
Dipole, Da:	3.42
IP(EA), eV:	-8.86(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-bromo-5-propan-2-ylpyrazolidin-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CCC1CC(=O)NC(N1)C2=CN=C(C=C2)NCC(C3=CC=CS3)N4CCOCC4

DOS

IR

Vibrations