Geometry & MOs

Info

ID:	142093
PubChem CID:	52978868
Reduced:	NOF3C24H25 (1)
Stoich.:	ABC3D24E25 (1)
Weight, g/mol:	461.088614
ΔH_f, kcal/mol:	-160.8
Dipole, Da:	6.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.288583
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-3-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydrochromen-2-imine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations