Geometry & MOs

Info

ID:	193998
PubChem CID:	78465969
Reduced:	OSN6C21H31 (1)
Stoich.:	ABC6D21E31 (1)
Weight, g/mol:	411.204573
ΔH_f, kcal/mol:	42.5
Dipole, Da:	6.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758833
Charge, e:	0

Chem-info

IUPAC name:

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCCN1C(=NN=C1SCC2=CC(=O)N3C=C(C=CC3=N2)C)C(CC)[NH+](C)C

DOS

IR

Vibrations