Geometry & MOs

Info

ID:	191189
PubChem CID:	78116092
Reduced:	FSO2N6C20H23 (1)
Stoich.:	ABC2D6E20F23 (1)
Weight, g/mol:	426.240624
ΔH_f, kcal/mol:	-60.97
Dipole, Da:	6.36
IP(EA), eV:	-8.86(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(cyclohexylmethoxy)-3-[3-hydroxy-3-(4-methoxyphenyl)prop-1-enyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

C1CNCC(C1F)NC2=NC(=NC(=O)C2=C3NC4=CC=CC=C4S3)N5CCOCC5

DOS

IR

Vibrations