Geometry & MOs

Info

ID:	422551
PubChem CID:	135118024
Reduced:	FO2N6H17C18 (1)
Stoich.:	AB2C6D17E18 (1)
Weight, g/mol:	320.155849
ΔH_f, kcal/mol:	-11.59
Dipole, Da:	3.72
IP(EA), eV:	-9.54(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(thian-4-yl)piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)NCCC(=O)NCC2=CC(=CC=C2)C3=NNN=N3)F

DOS

IR

Vibrations