Geometry & MOs

Info

ID:	142092
PubChem CID:	52978867
Reduced:	NO3C25H30 (1)
Stoich.:	AB3C25D30 (1)
Weight, g/mol:	400.188824
ΔH_f, kcal/mol:	-77.91
Dipole, Da:	5.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.202028
Charge, e:	1

Chem-info

IUPAC name:

(6-ethyl-2-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-ylidene)-[3-(trifluoromethyl)phenyl]azanium

Drug info:

PubChemData

Smile

CCC1CCC2C(C1)C(=[NH+]C3=C(C=C(C=C3)OC)OC)C=C(O2)C4=CC=CC=C4

DOS

IR

Vibrations