Geometry & MOs

Info

ID:	73470
PubChem CID:	48417824
Reduced:	SO3N5C19H19 (1)
Stoich.:	AB3C5D19E19 (1)
Weight, g/mol:	404.03064
ΔH_f, kcal/mol:	20.39
Dipole, Da:	2.82
IP(EA), eV:	-8.71(-1.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-bromo-1H-pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=N1)[N+](=O)[O-])C(=O)NC2CCN(CC2)C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations