Geometry & MOs

Info

ID:	186766
PubChem CID:	77480500
Reduced:	O5N7C33H39 (1)
Stoich.:	A5B7C33D39 (1)
Weight, g/mol:	358.259584
ΔH_f, kcal/mol:	-88.14
Dipole, Da:	3.72
IP(EA), eV:	-8.27(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[2,5-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]heptyl]piperazine

Drug info:

PubChemData

Smile

CC(C)C(CON1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)OC5=C(O4)C=CC(=C5)C6=CN=C(N6)C7CCCN7)NC(=O)OC

DOS

IR

Vibrations