Geometry & MOs

Info

ID:	166817
PubChem CID:	74737608
Reduced:	N2O5C29H39 (1)
Stoich.:	A2B5C29D39 (1)
Weight, g/mol:	414.050157
ΔH_f, kcal/mol:	-162.84
Dipole, Da:	5.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793686
Charge, e:	1

Chem-info

IUPAC name:

6-chloro-2-[(4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)methyl]-6H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCCC[NH+](CCCC)CCCN1C(C(=C(C2=CC=CC=C2)O)C(=O)C1=O)C3=CC(=C(C=C3)O)OC

DOS

IR

Vibrations