Geometry & MOs

Info

ID:	317422
PubChem CID:	126637584
Reduced:	FN3C12H13 (2)
Stoich.:	AB3C12D13 (2)
Weight, g/mol:	424.141452
ΔH_f, kcal/mol:	-27.22
Dipole, Da:	6.09
IP(EA), eV:	-8.47(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3S,5R)-3-[2-(2-aminoquinazolin-7-yl)ethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

Drug info:

PubChemData

Smile

C1CC(CC1CCC2=CC3=C(C=C2)C=CC(=N3)NCC(F)F)N4C=CC5=C(N=CN=C54)N

DOS

IR

Vibrations