Geometry & MOs

Info

ID:	141519
PubChem CID:	52888184
Reduced:	S2O3N6C20H20 (1)
Stoich.:	A2B3C6D20E20 (1)
Weight, g/mol:	319.135448
ΔH_f, kcal/mol:	21.55
Dipole, Da:	6.44
IP(EA), eV:	-8.73(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-ethylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NN=NN3C4=C(C=CC(=C4)C)OC

DOS

IR

Vibrations