Geometry & MOs

Info

ID:	123172
PubChem CID:	50836343
Reduced:	O3N6C28H30 (1)
Stoich.:	A3B6C28D30 (1)
Weight, g/mol:	492.092597
ΔH_f, kcal/mol:	25.75
Dipole, Da:	9.47
IP(EA), eV:	-9.2(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=NC(=NO3)CN4C(=O)C=CC(=N4)C5=CC(=C(C=C5)C)C)C

DOS

IR

Vibrations