Geometry & MOs

Info

ID:	380742
PubChem CID:	134971273
Reduced:	N2O7C13H14 (1)
Stoich.:	A2B7C13D14 (1)
Weight, g/mol:	237.136493
ΔH_f, kcal/mol:	-128.89
Dipole, Da:	5.98
IP(EA), eV:	-9.27(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[(1-ethynylcyclohexyl)amino]-3-oxopropanoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)C2=NOC(C2)C(=O)OC)[N+](=O)[O-])OC

DOS

IR

Vibrations