Geometry & MOs

Info

ID:	71204
PubChem CID:	48414446
Reduced:	OS2N3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	313.142641
ΔH_f, kcal/mol:	66.0
Dipole, Da:	3.05
IP(EA), eV:	-8.71(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(4-but-3-ynylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CSC2=CC=C(C=C2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations