Geometry & MOs

Info

ID:	176713
PubChem CID:	76085329
Reduced:	ClN2O6H15C18 (1)
Stoich.:	AB2C6D15E18 (1)
Weight, g/mol:	326.188195
ΔH_f, kcal/mol:	-114.87
Dipole, Da:	5.03
IP(EA), eV:	-9.97(-2.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

13-methyl-10-(3-oxoprop-2-enyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

Drug info:

PubChemData

Smile

CCCC1=C2C(=O)C=C(N=C2C3=CC(=C(C=C3O1)Cl)[N+](=O)[O-])C(=O)OCC

DOS

IR

Vibrations