Geometry & MOs

Info

ID:	325952
PubChem CID:	126685764
Reduced:	BrNOCl2H8C12 (1)
Stoich.:	ABCD2E8F12 (1)
Weight, g/mol:	404.196074
ΔH_f, kcal/mol:	-1.82
Dipole, Da:	1.2
IP(EA), eV:	-9.45(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-3,3-dimethylpiperazin-2-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)CN2C(=CC=C2Br)C=O)Cl

DOS

IR

Vibrations