Geometry & MOs

Info

ID:	329183
PubChem CID:	126731545
Reduced:	OSN5C16H17 (1)
Stoich.:	ABC5D16E17 (1)
Weight, g/mol:	493.099572
ΔH_f, kcal/mol:	83.43
Dipole, Da:	4.16
IP(EA), eV:	-8.91(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(CC1=NC=CC=N1)COCC2=CN=C(S2)C3=CN=CC=C3

DOS

IR

Vibrations