Geometry & MOs

Info

ID:	381262
PubChem CID:	134971944
Reduced:	N3C12H20 (1)
Stoich.:	A3B12C20 (1)
Weight, g/mol:	381.230394
ΔH_f, kcal/mol:	36.59
Dipole, Da:	2.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.879882
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine

Drug info:

PubChemData

Smile

CCC1=NC(=CC=C1)C[NH+]2CCNCC2

DOS

IR

Vibrations