Geometry & MOs

Info

ID:	71335
PubChem CID:	48414647
Reduced:	SN3O3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	386.15902
ΔH_f, kcal/mol:	-19.4
Dipole, Da:	5.75
IP(EA), eV:	-9.1(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(4-but-3-ynylpiperazin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations