Geometry & MOs

Info

ID:	90066
PubChem CID:	49966148
Reduced:	NOH7C9 (2)
Stoich.:	ABC7D9 (2)
Weight, g/mol:	316.088164
ΔH_f, kcal/mol:	1.29
Dipole, Da:	1.56
IP(EA), eV:	-8.31(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazinan-1-yl]benzoic acid

Drug info:

PubChemData

Smile

C1CC2=C(NC3=CC=CC=C3N=C2C4=CC=CC=C41)C(=O)O

DOS

IR

Vibrations