Geometry & MOs

Info

ID:	415890
PubChem CID:	135088892
Reduced:	SO7N8C38H52 (1)
Stoich.:	AB7C8D38E52 (1)
Weight, g/mol:	304.124549
ΔH_f, kcal/mol:	-239.28
Dipole, Da:	13.67
IP(EA), eV:	-8.16(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]propanoic acid

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N(CC(=O)N1)C)CC3=CNC4=CC=CC=C43)CC(C)C)C(=O)C5(CCC5)COC)C

DOS

IR

Vibrations