Geometry & MOs

Info

ID:	30895
PubChem CID:	845401
Reduced:	OF2N4H16C17 (1)
Stoich.:	AB2C4D16E17 (1)
Weight, g/mol:	323.203134
ΔH_f, kcal/mol:	-40.04
Dipole, Da:	5.16
IP(EA), eV:	-9.2(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,5-dimethyl-3-[2-(4-propanethioylpiperazin-1-yl)ethylamino]cyclohex-2-en-1-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=C2[C@H](C(=C(OC2=NN1)N)C#N)C3=C(C=C(C=C3)F)F

DOS

IR

Vibrations