Geometry & MOs

Info

ID:	137330
PubChem CID:	52191531
Reduced:	N3O4C22H30 (1)
Stoich.:	A3B4C22D30 (1)
Weight, g/mol:	399.215806
ΔH_f, kcal/mol:	-98.91
Dipole, Da:	2.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752908
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(2S,3R)-2-[(dimethylamino)methyl]-3-hydroxy-3-phenylpropyl]urea

Drug info:

PubChemData

Smile

C[NH+](C)C[C@H](CNC(=O)NC1=CC2=C(C=C1)OCCCO2)[C@@H](C3=CC=CC=C3)O

DOS

IR

Vibrations