Geometry & MOs

Info

ID:	32930
PubChem CID:	7849509
Reduced:	NO3C17H22 (1)
Stoich.:	AB3C17D22 (1)
Weight, g/mol:	413.129694
ΔH_f, kcal/mol:	-49.8
Dipole, Da:	3.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.220528
Charge, e:	0

Chem-info

IUPAC name:

[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1C[NH2+]CC2=CC=CC=C2)OC)OC

DOS

IR

Vibrations