Geometry & MOs

Info

ID:	242927
PubChem CID:	99214339
Reduced:	BrN3O4C23H28 (1)
Stoich.:	AB3C4D23E28 (1)
Weight, g/mol:	494.198777
ΔH_f, kcal/mol:	-139.95
Dipole, Da:	5.47
IP(EA), eV:	-8.94(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)C[C@H](C3=CC(=CC=C3)Br)NC(=O)N

DOS

IR

Vibrations