Geometry & MOs

Info

ID:	174735
PubChem CID:	75807091
Reduced:	ON3C19H30 (1)
Stoich.:	AB3C19D30 (1)
Weight, g/mol:	393.265437
ΔH_f, kcal/mol:	-28.53
Dipole, Da:	3.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752566
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C[NH+]1CCC(CC1)NC(=O)NC2CCC3=CC=CC=C23

DOS

IR

Vibrations