Geometry & MOs

Info

ID:	141291
PubChem CID:	52854731
Reduced:	N3O3C22H36 (1)
Stoich.:	A3B3C22D36 (1)
Weight, g/mol:	345.254203
ΔH_f, kcal/mol:	-112.92
Dipole, Da:	6.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752357
Charge, e:	1

Chem-info

IUPAC name:

(2S)-2-(cyclopropylmethoxy)-1-[4-(3-phenylpropyl)-1,4-diazepan-4-ium-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N1CCC[NH+](CC1)CCCC2=CC=CC=C2)NC(=O)OC

DOS

IR

Vibrations