Geometry & MOs

Info

ID:	152666
PubChem CID:	56311695
Reduced:	F2N3O4C23H27 (1)
Stoich.:	A2B3C4D23E27 (1)
Weight, g/mol:	412.247441
ΔH_f, kcal/mol:	-234.12
Dipole, Da:	4.81
IP(EA), eV:	-8.52(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NCC2=CC=C(C=C2)OC(F)F)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations