Geometry & MOs

Info

ID:	428592
PubChem CID:	135167721
Reduced:	BrO3C14H19 (1)
Stoich.:	AB3C14D19 (1)
Weight, g/mol:	749.415235
ΔH_f, kcal/mol:	-127.79
Dipole, Da:	6.51
IP(EA), eV:	-9.36(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CCCOCCCCC(=O)O)Br

DOS

IR

Vibrations