Geometry & MOs

Info

ID:	184386
PubChem CID:	77154765
Reduced:	NO9H24C26 (1)
Stoich.:	AB9C24D26 (1)
Weight, g/mol:	495.152931
ΔH_f, kcal/mol:	-228.77
Dipole, Da:	3.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.434738
Charge, e:	0

Chem-info

IUPAC name:

2-(6-methoxynaphthalen-2-yl)-2-[[2-[4-(nitrooxymethyl)phenyl]acetyl]oxymethyl]-4-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(=O)CC(COC(=O)CC1=CC=C(C=C1)CO[N+](=O)[O-])(C2=CC3=C(C=C2)C=C(C=C3)OC)C(=O)[O-]

DOS

IR

Vibrations