Geometry & MOs

Info

ID:

329155

PubChem CID:

126731456

Reduced:

OSF2N5C21H21 (1)

Stoich.:

ABC2D5E21F21 (1)

Weight, g/mol:

527.141437

ΔHf, kcal/mol:

-19.9

Dipole, Da:

6.23

IP(EA), eV:

 -8.48(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

Drug info:

PubChemData

Smile

C1CC(C1)SNC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C(=NC=N4)NCC5CC5)F

DOS

IR

Vibrations