Geometry & MOs

Info

ID:	137329
PubChem CID:	52191490
Reduced:	NOC7H9 (3)
Stoich.:	ABC7D9 (3)
Weight, g/mol:	400.223631
ΔH_f, kcal/mol:	-83.18
Dipole, Da:	4.31
IP(EA), eV:	-8.38(0.09)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(2S,3S)-2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)methyl]-3-hydroxy-3-phenylpropyl]-dimethylazanium

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCNC(=O)NC2=CC=CC=C2N3CCCC3)OC

DOS

IR

Vibrations