Geometry & MOs

Info

ID:	444830
PubChem CID:	135263668
Reduced:	NO2C13H15 (1)
Stoich.:	AB2C13D15 (1)
Weight, g/mol:	309.172879
ΔH_f, kcal/mol:	74.04
Dipole, Da:	6.1
IP(EA), eV:	-8.73(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(C2C(CC=CO2)(C=C(C1=O)C#N)C)C

DOS

IR

Vibrations