Geometry & MOs

Info

ID:	317901
PubChem CID:	126647280
Reduced:	ClSN2F4H9C10 (1)
Stoich.:	ABC2D4E9F10 (1)
Weight, g/mol:	402.111024
ΔH_f, kcal/mol:	-180.14
Dipole, Da:	5.82
IP(EA), eV:	-9.17(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-N-[(3R)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1N=C(CF)N)SCC(F)(F)F)Cl

DOS

IR

Vibrations