Geometry & MOs

Info

ID:	148173
PubChem CID:	53787835
Reduced:	OBr2N3C9H13 (1)
Stoich.:	AB2C3D9E13 (1)
Weight, g/mol:	424.297745
ΔH_f, kcal/mol:	-2.69
Dipole, Da:	5.85
IP(EA), eV:	-9.55(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methylheptanoate

Drug info:

PubChemData

Smile

CC1=C(C(N=N1)(C(C)C(=O)N(C)C)Br)Br

DOS

IR

Vibrations