Geometry & MOs

Info

ID:	141290
PubChem CID:	52854709
Reduced:	N3O3C23H38 (1)
Stoich.:	A3B3C23D38 (1)
Weight, g/mol:	390.275667
ΔH_f, kcal/mol:	-126.74
Dipole, Da:	3.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752399
Charge, e:	1

Chem-info

IUPAC name:

methyl N-[(2S)-4-methyl-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-4-ium-1-yl]pentan-2-yl]carbamate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations