Geometry & MOs

Info

ID:	174441
PubChem CID:	75764359
Reduced:	N5C27H30 (1)
Stoich.:	A5B27C30 (1)
Weight, g/mol:	452.94526
ΔH_f, kcal/mol:	148.47
Dipole, Da:	2.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.210686
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-7aH-thieno[3,2-b]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=NC2=C(C(=NN2C(=C1)N3CC[NH+](CC3)CC=CC4=CC=CC=C4)C5=CC=CC=C5)C

DOS

IR

Vibrations