Geometry & MOs

Info

ID:	146922
PubChem CID:	53772633
Reduced:	N5O13H35C39 (1)
Stoich.:	A5B13C35D39 (1)
Weight, g/mol:	224.141244
ΔH_f, kcal/mol:	-207.83
Dipole, Da:	6.86
IP(EA), eV:	-8.95(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(cyclohexylidenemethyl)-3-oxobutanoate

Drug info:

PubChemData

Smile

CC(C1C(N(C1=O)C(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)CC(=O)C(=[N+]=[N-])C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])OC(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations