Geometry & MOs

Info

ID:	138407
PubChem CID:	52361599
Reduced:	N3O4C22H30 (1)
Stoich.:	A3B4C22D30 (1)
Weight, g/mol:	354.218152
ΔH_f, kcal/mol:	-81.12
Dipole, Da:	3.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752219
Charge, e:	1

Chem-info

IUPAC name:

1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]urea

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)N3CC[NH+](CC3)C

DOS

IR

Vibrations