Geometry & MOs

Info

ID:	393375
PubChem CID:	135020348
Reduced:	NOC8H10 (1)
Stoich.:	ABC8D10 (1)
Weight, g/mol:	320.175185
ΔH_f, kcal/mol:	1.06
Dipole, Da:	5.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765046
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(4-tert-butylcyclohexylidene)prop-1-ynyl]-4-(trifluoromethyl)benzene

Drug info:

PubChemData

Smile

CC(=O)[NH2+]C1=CC=CC=C1

DOS

IR

Vibrations