Geometry & MOs

Info

ID:	329151
PubChem CID:	126731442
Reduced:	OSF2N5C19H21 (1)
Stoich.:	ABC2D5E19F21 (1)
Weight, g/mol:	470.102431
ΔH_f, kcal/mol:	-60.42
Dipole, Da:	6.47
IP(EA), eV:	-8.46(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCNC1=NC=NC2=C1C(=CN2)C(=O)C3=C(C=CC(=C3F)NSCCC)F

DOS

IR

Vibrations