Geometry & MOs

Info

ID:	229760
PubChem CID:	87568835
Reduced:	N2O4C14H21 (1)
Stoich.:	A2B4C14D21 (1)
Weight, g/mol:	333.209264
ΔH_f, kcal/mol:	-149.5
Dipole, Da:	9.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.886514
Charge, e:	0

Chem-info

IUPAC name:

(8R,9R,10R,13S,14S)-6,10,13-trimethyl-15,16-dimethylidene-3-oxo-1,2,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-17-carbonitrile

Drug info:

PubChemData

Smile

CC(C)(C)C1=C([N+](CC=N1)(C(=O)[O-])C(C)(C)C)C(=O)[O-]

DOS

IR

Vibrations