Geometry & MOs

Info

ID:

329157

PubChem CID:

126731459

Reduced:

OSF5N5H14C25 (1)

Stoich.:

ABC5D5E14F25 (1)

Weight, g/mol:

471.115222

ΔHf, kcal/mol:

-115.17

Dipole, Da:

2.04

IP(EA), eV:

 -8.8(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=CC(=C4F)NSC5=C(C=CC(=C5)F)F)F)F

DOS

IR

Vibrations