Geometry & MOs

Info

ID:	140559
PubChem CID:	52718242
Reduced:	O4N5C16H17 (1)
Stoich.:	A4B5C16D17 (1)
Weight, g/mol:	388.07864
ΔH_f, kcal/mol:	-4.27
Dipole, Da:	6.42
IP(EA), eV:	-8.95(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[3-(4-bromoanilino)-3-oxopropyl]-2-phenylbutanamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C(=O)NC2=CN(N=C2)CC(=O)NC3CC3)[N+](=O)[O-]

DOS

IR

Vibrations