Geometry & MOs

Info

ID:	179840
PubChem CID:	76540687
Reduced:	FS2N3O3C25H26 (1)
Stoich.:	AB2C3D3E25F26 (1)
Weight, g/mol:	423.04432
ΔH_f, kcal/mol:	-76.99
Dipole, Da:	6.73
IP(EA), eV:	-8.83(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[5-bromo-4-(2-pyridin-2-ylethylamino)pyrimidin-2-yl]amino]benzimidazol-2-one

Drug info:

PubChemData

Smile

CC1CC2(CCN1CC3=CC(=C(C=C3)O)C4=C(SC=N4)C)C=CS(N2C5=CC(=CC=C5)F)([O-])[O-]

DOS

IR

Vibrations