Geometry & MOs

Info

ID:	128843
PubChem CID:	51060326
Reduced:	BrClN2O5H20C27 (1)
Stoich.:	ABC2D5E20F27 (1)
Weight, g/mol:	463.154349
ΔH_f, kcal/mol:	-69.51
Dipole, Da:	3.86
IP(EA), eV:	-8.85(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[2-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=N/NC(=O)COC2=C(C3=CC=CC=C3C=C2)Br)OC(=O)C4=CC=CC=C4Cl

DOS

IR

Vibrations