Geometry & MOs

Info

ID:	178155
PubChem CID:	76286224
Reduced:	BrON7H18C19 (1)
Stoich.:	ABC7D18E19 (1)
Weight, g/mol:	470.0702
ΔH_f, kcal/mol:	66.35
Dipole, Da:	7.57
IP(EA), eV:	-8.53(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[5-bromo-4-[(2-oxo-1-propan-2-ylpyridin-3-yl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

CC(C)N1C=CC=C(C1=O)NC2=NC(=NC=C2Br)NC3=CC4=C(C=C3)N=CN4

DOS

IR

Vibrations