Geometry & MOs

Info

ID:	329166
PubChem CID:	126731473
Reduced:	SF2O2N4H18C22 (1)
Stoich.:	AB2C2D4E18F22 (1)
Weight, g/mol:	499.148967
ΔH_f, kcal/mol:	-53.93
Dipole, Da:	5.74
IP(EA), eV:	-8.78(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[5-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)SNC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C(=NC=N4)OC)F

DOS

IR

Vibrations