Geometry & MOs

Info

ID:	444877
PubChem CID:	135263795
Reduced:	SF3O4N6H21C27 (1)
Stoich.:	AB3C4D6E21F27 (1)
Weight, g/mol:	247.157229
ΔH_f, kcal/mol:	-191.63
Dipole, Da:	8.0
IP(EA), eV:	-8.97(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4aS,8aR)-2-ethyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=CC(=NC=C32)C4=CC(=CC(=C4)NC(=O)O)C(F)(F)F)C5=NC(=NC=C5)NC

DOS

IR

Vibrations