Geometry & MOs

Info

ID:	138978
PubChem CID:	52453516
Reduced:	FO2N3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	364.166117
ΔH_f, kcal/mol:	-74.65
Dipole, Da:	3.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.110966
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-oxochromene-3-carboxamide

Drug info:

PubChemData

Smile

C[NH+](C)[C@@H](CNC(=O)[C@@H]1CC(=O)N(C1)C2=CC=CC=C2F)C3=CC=CC=C3

DOS

IR

Vibrations