Geometry & MOs

Info

ID:	61190
PubChem CID:	26706889
Reduced:	BrNSO5C16H22 (1)
Stoich.:	ABCD5E16F22 (1)
Weight, g/mol:	494.198777
ΔH_f, kcal/mol:	-193.15
Dipole, Da:	4.03
IP(EA), eV:	-9.32(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCN([C@@H]1CCS(=O)(=O)C1)C(=O)C2=CC(=C(C(=C2)OC)Br)OC

DOS

IR

Vibrations