Geometry & MOs

Info

ID:	186827
PubChem CID:	77490960
Reduced:	ON4C11H11 (1)
Stoich.:	AB4C11D11 (1)
Weight, g/mol:	421.133924
ΔH_f, kcal/mol:	51.72
Dipole, Da:	1.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.897575
Charge, e:	0

Chem-info

IUPAC name:

[4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC(=O)[N+]2=CC=CN=N2

DOS

IR

Vibrations