Geometry & MOs

Info

ID:	131213
PubChem CID:	51176007
Reduced:	SN3O3C19H23 (1)
Stoich.:	AB3C3D19E23 (1)
Weight, g/mol:	247.120843
ΔH_f, kcal/mol:	-4.29
Dipole, Da:	5.5
IP(EA), eV:	-9.01(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

Drug info:

PubChemData

Smile

CC(C(=O)NCC(C1=CC=CC=C1)N(C)C)SC2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations