Geometry & MOs

Info

ID:	222029
PubChem CID:	85293517
Reduced:	OS2N6C24H29 (1)
Stoich.:	AB2C6D24E29 (1)
Weight, g/mol:	482.215197
ΔH_f, kcal/mol:	91.5
Dipole, Da:	5.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791200
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-(1,2-diacetyloxy-3-phenylmethoxypropyl)-4,4-dimethoxyoxane-2-carboxylate

Drug info:

PubChemData

Smile

CCSC(=NN1C([N+]2=C(N=C1NCC3=CC=CC=C3OC)SC(=N2)C)C4=CC=C(C=C4)C)C

DOS

IR

Vibrations