Geometry & MOs

Info

ID:	152607
PubChem CID:	56311578
Reduced:	NO2C8H9 (3)
Stoich.:	AB2C8D9 (3)
Weight, g/mol:	439.210721
ΔH_f, kcal/mol:	-189.9
Dipole, Da:	6.28
IP(EA), eV:	-8.54(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=CC3=C(C=C2C(=O)C)OCO3)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations