Geometry & MOs

Info

ID:	329186
PubChem CID:	126731594
Reduced:	OSF2N6H18C21 (1)
Stoich.:	ABC2D6E18F21 (1)
Weight, g/mol:	387.15291
ΔH_f, kcal/mol:	-10.52
Dipole, Da:	10.2
IP(EA), eV:	-8.77(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-fluoro-3-(propylsulfanylamino)phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

Drug info:

PubChemData

Smile

CCCSNC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C(=NC=N3)NC4=CC=NC=C4)F

DOS

IR

Vibrations