Geometry & MOs

Info

ID:	343317
PubChem CID:	127266490
Reduced:	BrOSN2H9C13 (1)
Stoich.:	ABCD2E9F13 (1)
Weight, g/mol:	327.115381
ΔH_f, kcal/mol:	63.58
Dipole, Da:	5.33
IP(EA), eV:	-8.71(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-pyridin-4-yl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]propanamide

Drug info:

PubChemData

Smile

CC1=CS/C(=C(/C=C\2/C=CC(=O)C(=C2)Br)\C#N)/N1

DOS

IR

Vibrations