Geometry & MOs

Info

ID:	41854
PubChem CID:	8147337
Reduced:	SO2N3H18C19 (1)
Stoich.:	AB2C3D18E19 (1)
Weight, g/mol:	338.132708
ΔH_f, kcal/mol:	38.5
Dipole, Da:	9.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765027
Charge, e:	1

Chem-info

IUPAC name:

2-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C[C@H]1C2=C(CC[NH+]1CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4)SC=C2

DOS

IR

Vibrations