Geometry & MOs

Info

ID:	140738
PubChem CID:	52749471
Reduced:	SO3N4C23H31 (1)
Stoich.:	AB3C4D23E31 (1)
Weight, g/mol:	424.07978
ΔH_f, kcal/mol:	-70.51
Dipole, Da:	9.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.810637
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromo-2-fluorophenyl)-3-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C[NH+](CC(=O)NN2C(=O)[C@](NC2=O)(C)CCC3=CC=CC=C3)C(C)C

DOS

IR

Vibrations