Geometry & MOs

Info

ID:	346567
PubChem CID:	127271071
Reduced:	O2N5C20H29 (1)
Stoich.:	A2B5C20D29 (1)
Weight, g/mol:	399.172896
ΔH_f, kcal/mol:	-58.12
Dipole, Da:	5.72
IP(EA), eV:	-8.96(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Drug info:

PubChemData

Smile

C1CC2CC1CC2CC(=O)NCCC(=O)N3CCN(CC3)C4=NC=CC=N4

DOS

IR

Vibrations