Geometry & MOs

Info

ID:	329149
PubChem CID:	126731433
Reduced:	SF2O2N5C19H19 (1)
Stoich.:	AB2C2D5E19F19 (1)
Weight, g/mol:	434.021594
ΔH_f, kcal/mol:	-64.32
Dipole, Da:	3.13
IP(EA), eV:	-8.93(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2,6-difluoro-3-[(2-fluorophenyl)sulfanylamino]phenyl]methanone

Drug info:

PubChemData

Smile

CCCSNC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C(=NC=N3)NC4COC4)F

DOS

IR

Vibrations