Geometry & MOs

Info

ID:	387139
PubChem CID:	134984142
Reduced:	NCl2O2C4H7 (1)
Stoich.:	AB2C2D4E7 (1)
Weight, g/mol:	414.251858
ΔH_f, kcal/mol:	-48.93
Dipole, Da:	3.71
IP(EA), eV:	-11.25(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-2-cyano-1-nitroethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

CC(C(C)(Cl)Cl)[N+](=O)[O-]

DOS

IR

Vibrations