Geometry & MOs

Info

ID:	137845
PubChem CID:	52270907
Reduced:	N3O3C19H22 (1)
Stoich.:	A3B3C19D22 (1)
Weight, g/mol:	362.0266
ΔH_f, kcal/mol:	-72.43
Dipole, Da:	3.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.980010
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-bromoanilino)-2-oxoethyl] 2-(6-methylpyridin-3-yl)acetate

Drug info:

PubChemData

Smile

C1C[C@H](CN(C1)C2=CC=CC=[NH+]2)C(=O)OCC(=O)NC3=CC=CC=C3

DOS

IR

Vibrations