Geometry & MOs

Info

ID:	392685
PubChem CID:	135017610
Reduced:	N2O3C13H15 (1)
Stoich.:	A2B3C13D15 (1)
Weight, g/mol:	311.100502
ΔH_f, kcal/mol:	-57.3
Dipole, Da:	2.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.882976
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)/C(=C(/C1=CC=CC=C1)\O)/[N+]#N

DOS

IR

Vibrations