Geometry & MOs

Info

ID:	32109
PubChem CID:	4266090
Reduced:	BrClON3H19C20 (1)
Stoich.:	ABCD3E19F20 (1)
Weight, g/mol:	348.185608
ΔH_f, kcal/mol:	41.25
Dipole, Da:	6.37
IP(EA), eV:	-8.61(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

17-acetyl-10-(chloromethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)C2=NN(C3=C2CCCCN3)C4=CC=C(C=C4)Br

DOS

IR

Vibrations