Geometry & MOs

Info

ID:	219492
PubChem CID:	85148756
Reduced:	O3N8C27H32 (1)
Stoich.:	A3B8C27D32 (1)
Weight, g/mol:	516.251189
ΔH_f, kcal/mol:	-28.12
Dipole, Da:	5.23
IP(EA), eV:	-8.61(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 4-[2-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxane-5-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=NN3C(=N2)C(=C(N=C3NC4CCCCC4N)NC5=CC(=CC(=C5)OC)OC)C(=O)N

DOS

IR

Vibrations