Geometry & MOs

Info

ID:	88541
PubChem CID:	49955367
Reduced:	ClN3O4C17H19 (1)
Stoich.:	AB3C4D17E19 (1)
Weight, g/mol:	492.114954
ΔH_f, kcal/mol:	-77.29
Dipole, Da:	7.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.937300
Charge, e:	-2

Chem-info

IUPAC name:

N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dichloride

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1CNC2=CC3=C(C=C2)NC(=O)N3)OC)OC.[Cl-]

DOS

IR

Vibrations