Geometry & MOs

Info

ID:	152591
PubChem CID:	56311561
Reduced:	O3N6C23H30 (1)
Stoich.:	A3B6C23D30 (1)
Weight, g/mol:	413.177313
ΔH_f, kcal/mol:	-57.34
Dipole, Da:	5.54
IP(EA), eV:	-8.53(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)N2CCN(CC2)C3=NC=CC=N3)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations