Geometry & MOs

Info

ID:	444771
PubChem CID:	135263523
Reduced:	O3N4C32H40 (1)
Stoich.:	A3B4C32D40 (1)
Weight, g/mol:	233.141579
ΔH_f, kcal/mol:	-75.79
Dipole, Da:	5.85
IP(EA), eV:	-7.99(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(C2=CC=C(O2)C)NC(=O)CC3=CC(=CC=C3)N4CCN(CC4)C(=O)C)N5CCCCC5

DOS

IR

Vibrations