Geometry & MOs

Info

ID:	162317
PubChem CID:	57394268
Reduced:	BrN4H9C17 (1)
Stoich.:	AB4C9D17 (1)
Weight, g/mol:	439.218115
ΔH_f, kcal/mol:	136.35
Dipole, Da:	6.41
IP(EA), eV:	-9.22(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)methanesulfonamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C#N)C2=NC3=C4C=CC(=CC4=NC=C3N2)Br

DOS

IR

Vibrations