Geometry & MOs

Info

ID:	230192
PubChem CID:	87570394
Reduced:	N3O8H17C19 (1)
Stoich.:	A3B8C17D19 (1)
Weight, g/mol:	394.072961
ΔH_f, kcal/mol:	-118.99
Dipole, Da:	8.33
IP(EA), eV:	-9.89(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxyacetyl]piperidine-4-carbothioamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])/C(=C(\C(=O)OC)/NC(=O)O)/CC2=CC=CC=C2

DOS

IR

Vibrations