Geometry & MOs

Info

ID:	149548
PubChem CID:	53789221
Reduced:	O3N6C36H38 (1)
Stoich.:	A3B6C36D38 (1)
Weight, g/mol:	236.104859
ΔH_f, kcal/mol:	77.91
Dipole, Da:	4.24
IP(EA), eV:	-8.69(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5-oxo-3-prop-2-enoxycyclohex-2-en-1-yl) but-3-enoate

Drug info:

PubChemData

Smile

C[C@H]1CN([C@@H](CN1[C@H](C2=CC=C(C=C2)C3=NN(N=N3)OC(=O)C4=CC=CC(=C4C)C)C5=CC(=CC=C5)O)C)CC6=CC=CC=C6

DOS

IR

Vibrations