Geometry & MOs

Info

ID:	165477
PubChem CID:	74554673
Reduced:	ClFN4C23H23 (1)
Stoich.:	ABC4D23E23 (1)
Weight, g/mol:	279.170868
ΔH_f, kcal/mol:	48.2
Dipole, Da:	2.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.796214
Charge, e:	-1

Chem-info

IUPAC name:

2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate

Drug info:

PubChemData

Smile

CC[N+]1=C(NC=C1)CN2CCC3=C(C2C4=C(C=CC=C4Cl)F)NC5=CC=CC=C35

DOS

IR

Vibrations