Geometry & MOs

Info

ID:	152606
PubChem CID:	56311577
Reduced:	NOC6H6 (4)
Stoich.:	ABC6D6 (4)
Weight, g/mol:	453.189986
ΔH_f, kcal/mol:	-62.29
Dipole, Da:	9.26
IP(EA), eV:	-8.74(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3)C5=CC=C(C=C5)C(=O)OC

DOS

IR

Vibrations