Geometry & MOs

Info

ID:	88731
PubChem CID:	49956366
Reduced:	ClN3O3C22H29 (1)
Stoich.:	AB3C3D22E29 (1)
Weight, g/mol:	382.040646
ΔH_f, kcal/mol:	-12.38
Dipole, Da:	2.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.059168
Charge, e:	-2

Chem-info

IUPAC name:

N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dichloride

Drug info:

PubChemData

Smile

CCCCNCC1=CC(=C(C=C1)OCC2=CC3=C(C=C2)N(C(=O)N3C)C)OC.[Cl-]

DOS

IR

Vibrations