Geometry & MOs

Info

ID:	32478
PubChem CID:	7837970
Reduced:	ON3C28H34 (1)
Stoich.:	AB3C28D34 (1)
Weight, g/mol:	416.176979
ΔH_f, kcal/mol:	47.86
Dipole, Da:	0.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759578
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(2R)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC(=O)N2[C@@H]([C@@H]3CCC/C(=C\C4=CC=CC=C4)/C3=N2)C5=CC=CC=C5

DOS

IR

Vibrations