Geometry & MOs

Info

ID:	335622
PubChem CID:	127254484
Reduced:	O3N5C20H23 (1)
Stoich.:	A3B5C20D23 (1)
Weight, g/mol:	339.140533
ΔH_f, kcal/mol:	-19.59
Dipole, Da:	5.8
IP(EA), eV:	-8.7(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2O1)C3=NC(=NN3)NC(=O)CCCCCN4C=CC=C4

DOS

IR

Vibrations