Geometry & MOs

Info

ID:	192270
PubChem CID:	78250752
Reduced:	N2O2C13H16 (1)
Stoich.:	A2B2C13D16 (1)
Weight, g/mol:	429.155665
ΔH_f, kcal/mol:	-25.63
Dipole, Da:	7.23
IP(EA), eV:	-9.1(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-chloro-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CCN1C(=C)C2=CC(C=CC2=NC1=O)OCC

DOS

IR

Vibrations