Geometry & MOs

Info

ID:	446118
PubChem CID:	135272458
Reduced:	O2F3N8C25H27 (1)
Stoich.:	A2B3C8D25E27 (1)
Weight, g/mol:	238.19328
ΔH_f, kcal/mol:	-91.04
Dipole, Da:	7.34
IP(EA), eV:	-9.13(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8aR)-2,4a-diethyl-8,8-dimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C1)NN=C2)N3C(=O)C4=C(N=C(N4CCCN(C)C)C5CN(C5)C(=O)C=C)N=C3C(F)(F)F

DOS

IR

Vibrations