Geometry & MOs

Info

ID:	186332
PubChem CID:	77421644
Reduced:	BrSCl2N2O4C19H19 (1)
Stoich.:	ABC2D2E4F19G19 (1)
Weight, g/mol:	308.163711
ΔH_f, kcal/mol:	-129.95
Dipole, Da:	2.42
IP(EA), eV:	-9.1(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[4-[2-[2-(ethylamino)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide

Drug info:

PubChemData

Smile

COC(=O)C1C(C2C(C(=O)N1)SC(=C2Br)N3CCOCC3)C4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations