Geometry & MOs

Info

ID:	427206
PubChem CID:	135156115
Reduced:	BrOSN4H9C13 (1)
Stoich.:	ABCD4E9F13 (1)
Weight, g/mol:	322.179361
ΔH_f, kcal/mol:	48.12
Dipole, Da:	10.28
IP(EA), eV:	-9.75(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(6-tert-butylpyridin-3-yl)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonitrile

Drug info:

PubChemData

Smile

C1CN2C(=O)C(=C(N=C2SC1)C3=CN=C(C=C3)Br)C#N

DOS

IR

Vibrations