Geometry & MOs

Info

ID:	317418
PubChem CID:	126637462
Reduced:	BrClNOH5C9 (1)
Stoich.:	ABCDE5F9 (1)
Weight, g/mol:	486.199109
ΔH_f, kcal/mol:	35.72
Dipole, Da:	3.47
IP(EA), eV:	-9.25(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3S,5R)-3-[2-[2-amino-3-(trifluoromethyl)quinolin-7-yl]ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

Drug info:

PubChemData

Smile

C1=CC(=CC2=[N+](C=C(C=C21)Cl)[O-])Br

DOS

IR

Vibrations