Geometry & MOs

Info

ID:	71151
PubChem CID:	48414364
Reduced:	O3N5C22H29 (1)
Stoich.:	A3B5C22D29 (1)
Weight, g/mol:	361.119319
ΔH_f, kcal/mol:	-21.06
Dipole, Da:	4.25
IP(EA), eV:	-9.65(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)CCCC3=NC(=NO3)C(C)(C)C

DOS

IR

Vibrations