Geometry & MOs

Info

ID:	257173
PubChem CID:	103144201
Reduced:	ClON3H10C15 (1)
Stoich.:	ABC3D10E15 (1)
Weight, g/mol:	341.05276
ΔH_f, kcal/mol:	55.25
Dipole, Da:	3.53
IP(EA), eV:	-9.37(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(6-bromo-2-tert-butylpyrimidin-4-yl)isoquinoline

Drug info:

PubChemData

Smile

CC1=NC(=C(C(=N1)Cl)C=O)C2=CC=CC3=C2C=NC=C3

DOS

IR

Vibrations