Geometry & MOs

Info

ID:	135196
PubChem CID:	51833429
Reduced:	ClN3O3C21H22 (1)
Stoich.:	AB3C3D21E22 (1)
Weight, g/mol:	418.182334
ΔH_f, kcal/mol:	-101.77
Dipole, Da:	2.55
IP(EA), eV:	-9.64(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-tert-butyl-N-[(1R)-2-(butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-4-fluorobenzamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C(=O)[C@H](NC2=O)CCC(=O)NCCC3=CC=C(C=C3)Cl

DOS

IR

Vibrations