Geometry & MOs

Info

ID:	71518
PubChem CID:	48414986
Reduced:	OSN2C18H26 (1)
Stoich.:	ABC2D18E26 (1)
Weight, g/mol:	404.167083
ΔH_f, kcal/mol:	6.71
Dipole, Da:	4.4
IP(EA), eV:	-8.77(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CCCC1=C(C=C(S1)C(=O)N2CCN(CC2)CCC#C)CC

DOS

IR

Vibrations