Geometry & MOs

Info

ID:	444826
PubChem CID:	135263662
Reduced:	NO2C14H19 (1)
Stoich.:	AB2C14D19 (1)
Weight, g/mol:	261.172879
ΔH_f, kcal/mol:	-40.87
Dipole, Da:	5.83
IP(EA), eV:	-9.26(0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(C(=O)C(=CC2(C1(OCCC2)C)C)C#N)C

DOS

IR

Vibrations