Geometry & MOs

Info

ID:	380808
PubChem CID:	134971373
Reduced:	SO4N6C52H62 (1)
Stoich.:	AB4C6D52E62 (1)
Weight, g/mol:	304.142307
ΔH_f, kcal/mol:	-24.77
Dipole, Da:	5.66
IP(EA), eV:	-8.57(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl (3Z)-2,6-dihydro-1,5-benzodiazocine-1,5-dicarboxylate

Drug info:

PubChemData

Smile

CCCCSCCC1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@H]([C@H]7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC

DOS

IR

Vibrations