Geometry & MOs

Info

ID:	141168
PubChem CID:	52829349
Reduced:	N3O3H21C22 (1)
Stoich.:	A3B3C21D22 (1)
Weight, g/mol:	452.05023
ΔH_f, kcal/mol:	-14.56
Dipole, Da:	4.04
IP(EA), eV:	-8.23(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-3-[benzyl-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-methylpropanoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(=O)NC2=CN=C(C=C2)NC3=CC=CC=C3)OCC=C

DOS

IR

Vibrations