Geometry & MOs

Info

ID:	88608
PubChem CID:	49955707
Reduced:	ClON3C17H21 (1)
Stoich.:	ABC3D17E21 (1)
Weight, g/mol:	322.097674
ΔH_f, kcal/mol:	46.38
Dipole, Da:	2.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methoxypropan-1-amine;chloride

Drug info:

PubChemData

Smile

C1CCC(CC1)NCC2=CC(=CC=C2)OC3=NC=CC=N3.[Cl-]

DOS

IR

Vibrations