Geometry & MOs

Info

ID:	389031
PubChem CID:	134990937
Reduced:	O5C31H48 (1)
Stoich.:	A5B31C48 (1)
Weight, g/mol:	402.11371
ΔH_f, kcal/mol:	-295.48
Dipole, Da:	6.6
IP(EA), eV:	-9.77(0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(11Z)-11-(3-methylsulfonyloxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate

Drug info:

PubChemData

Smile

CC(=O)OCCCCCCCCC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)OC(=O)C

DOS

IR

Vibrations