Geometry & MOs

Info

ID:	137641
PubChem CID:	52238257
Reduced:	ClN3O3C20H25 (1)
Stoich.:	AB3C3D20E25 (1)
Weight, g/mol:	341.108565
ΔH_f, kcal/mol:	-81.86
Dipole, Da:	4.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.848449
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=C(C=C1)Cl)OC[C@@H](C[N+]2=C(NC3=CC=CC=C32)NCCO)O

DOS

IR

Vibrations