Geometry & MOs

Info

ID:	446135
PubChem CID:	135272607
Reduced:	ON4C12H14 (2)
Stoich.:	AB4C12D14 (2)
Weight, g/mol:	221.141579
ΔH_f, kcal/mol:	55.53
Dipole, Da:	3.93
IP(EA), eV:	-9.02(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C1)NN=C2)N3C(=NC4=C(C3=O)N(C(=N4)C5CN(C5)C(=O)C=C)CCN(C)C)C

DOS

IR

Vibrations