Geometry & MOs

Info

ID:	174736
PubChem CID:	75807092
Reduced:	ON4C24H33 (1)
Stoich.:	AB4C24D33 (1)
Weight, g/mol:	393.265437
ΔH_f, kcal/mol:	14.84
Dipole, Da:	3.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752332
Charge, e:	1

Chem-info

IUPAC name:

1-(2,3-dihydro-1H-inden-1-yl)-3-[[2-[(4-ethylpiperazin-4-ium-1-yl)methyl]phenyl]methyl]urea

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)CC2=CC=C(C=C2)CNC(=O)NC3CCC4=CC=CC=C34

DOS

IR

Vibrations