Geometry & MOs

Info

ID:	71654
PubChem CID:	48415161
Reduced:	O3N4C21H28 (1)
Stoich.:	A3B4C21D28 (1)
Weight, g/mol:	365.119798
ΔH_f, kcal/mol:	12.57
Dipole, Da:	9.59
IP(EA), eV:	-8.96(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(1,3-benzothiazol-2-yl)furan-2-yl]-(4-but-3-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations