Geometry & MOs

Info

ID:	175600
PubChem CID:	75926542
Reduced:	BrON3C22H27 (1)
Stoich.:	ABC3D22E27 (1)
Weight, g/mol:	427.12593
ΔH_f, kcal/mol:	47.84
Dipole, Da:	2.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752154
Charge, e:	0

Chem-info

IUPAC name:

2-(4-bromophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxamide

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3CC3C4=CC=C(C=C4)Br

DOS

IR

Vibrations