Geometry & MOs

Info

ID:	139977
PubChem CID:	52625316
Reduced:	N2O3C22H31 (1)
Stoich.:	A2B3C22D31 (1)
Weight, g/mol:	427.234531
ΔH_f, kcal/mol:	-77.7
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772494
Charge, e:	1

Chem-info

IUPAC name:

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyridin-1-ium-3-yl]methyl]urea

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)OCCNC(=O)C[NH+](C)[C@@H](C)C2=CC=C(C=C2)C

DOS

IR

Vibrations