Geometry & MOs

Info

ID:	192448
PubChem CID:	78270750
Reduced:	O2N4C13H18 (1)
Stoich.:	A2B4C13D18 (1)
Weight, g/mol:	259.077933
ΔH_f, kcal/mol:	-62.8
Dipole, Da:	3.22
IP(EA), eV:	-9.63(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetonitrile

Drug info:

PubChemData

Smile

CCNC1C(N(C(=O)NC1=O)CC2=CC=CC=C2)N

DOS

IR

Vibrations