Geometry & MOs

Info

ID:	13048
PubChem CID:	220360
Reduced:	NO3C21H23 (1)
Stoich.:	AB3C21D23 (1)
Weight, g/mol:	337.167794
ΔH_f, kcal/mol:	-91.17
Dipole, Da:	7.34
IP(EA), eV:	-10.3(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,4aS,10aR)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile

Drug info:

PubChemData

Smile

CC(=O)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC[C@@]3(C)C#N)C)C(=O)C

DOS

IR

Vibrations