Geometry & MOs

Info

ID:	62162
PubChem CID:	26717815
Reduced:	BrClN2O5H18C21 (1)
Stoich.:	ABC2D5E18F21 (1)
Weight, g/mol:	448.145678
ΔH_f, kcal/mol:	-99.33
Dipole, Da:	2.26
IP(EA), eV:	-9.16(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(3-methylbenzoyl)amino]phenyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1OCC(=O)NNC(=O)C2=CC=C(O2)COC3=CC=CC=C3)Cl)Br

DOS

IR

Vibrations