Geometry & MOs

Info

ID:	137572
PubChem CID:	52228866
Reduced:	N4O4C22H29 (1)
Stoich.:	A4B4C22D29 (1)
Weight, g/mol:	412.211055
ΔH_f, kcal/mol:	-106.33
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.977869
Charge, e:	0

Chem-info

IUPAC name:

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-morpholin-4-ylpyridin-3-yl)methyl]urea

Drug info:

PubChemData

Smile

CCN(C[C@@H]1COC2=CC=CC=C2O1)C(=O)NCC3=C([NH+]=CC=C3)N4CCOCC4

DOS

IR

Vibrations