Geometry & MOs

Info

ID:	204634
PubChem CID:	79990120
Reduced:	BrClNSH9C10 (1)
Stoich.:	ABCDE9F10 (1)
Weight, g/mol:	304.170627
ΔH_f, kcal/mol:	50.53
Dipole, Da:	3.18
IP(EA), eV:	-9.33(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-6-methylpyrimidine

Drug info:

PubChemData

Smile

CCC(=C(C1=CC(=C(S1)Br)C)Cl)C#N

DOS

IR

Vibrations