Geometry & MOs

Info

ID:	321912
PubChem CID:	126667275
Reduced:	BrN3O3C14H18 (1)
Stoich.:	AB3C3D14E18 (1)
Weight, g/mol:	426.181567
ΔH_f, kcal/mol:	-10.21
Dipole, Da:	8.36
IP(EA), eV:	-8.8(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,4S)-4-fluoro-2-phenylpyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

CN1CCCC12CN(C2)C3=CC(=C(C=C3[N+](=O)[O-])Br)OC

DOS

IR

Vibrations