Geometry & MOs

Info

ID:	192259
PubChem CID:	78250439
Reduced:	OS2N4C29H32 (1)
Stoich.:	AB2C4D29E32 (1)
Weight, g/mol:	349.171165
ΔH_f, kcal/mol:	47.69
Dipole, Da:	2.33
IP(EA), eV:	-8.68(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-butoxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CC(C)(C)C1CCC2=C(C1)SC3=C2C(=O)N(C4N3C(=NN4)SCC5=CC=CC=C5)CC6=CC=CC=C6

DOS

IR

Vibrations