Geometry & MOs

Info

ID:	41953
PubChem CID:	8147911
Reduced:	SO2N3H19C24 (1)
Stoich.:	AB2C3D19E24 (1)
Weight, g/mol:	377.143607
ΔH_f, kcal/mol:	32.38
Dipole, Da:	5.32
IP(EA), eV:	-8.67(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

COC1=C(C2=CC=CC=C2C=C1)/C=C(\C#N)/C3=NC4=C(C5=C(S4)CCCC5)C(=O)N3

DOS

IR

Vibrations