Geometry & MOs

Info

ID:	192918
PubChem CID:	78325276
Reduced:	O2N5C17H22 (1)
Stoich.:	A2B5C17D22 (1)
Weight, g/mol:	532.239579
ΔH_f, kcal/mol:	-45.11
Dipole, Da:	6.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793314
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-N-[(6-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methyl]-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide

Drug info:

PubChemData

Smile

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)NC34CC5CC(C3)CC(C5)C4

DOS

IR

Vibrations