Geometry & MOs

Info

ID:	151962
PubChem CID:	56310796
Reduced:	N3O4C20H23 (1)
Stoich.:	A3B4C20D23 (1)
Weight, g/mol:	412.247441
ΔH_f, kcal/mol:	-45.07
Dipole, Da:	2.5
IP(EA), eV:	-8.66(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations