Geometry & MOs

Info

ID:	411191
PubChem CID:	135084004
Reduced:	ClN3O13H42C43 (1)
Stoich.:	AB3C13D42E43 (1)
Weight, g/mol:	257.99477
ΔH_f, kcal/mol:	-278.74
Dipole, Da:	6.62
IP(EA), eV:	-8.73(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzo[b][1]benzoselenepine

Drug info:

PubChemData

Smile

CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2C#C/C/4=C\C#CC3OC5=C(C=C(C=C5Cl)[C@H](CC(=O)OCC4OC(=O)C6=C7C(=CC(=C6)OC)OC(=C)C(=O)N7)N)O)O)O)N(C)C)C

DOS

IR

Vibrations