Geometry & MOs

Info

ID:	41951
PubChem CID:	8147908
Reduced:	OSN3H17C20 (1)
Stoich.:	ABC3D17E20 (1)
Weight, g/mol:	377.143607
ΔH_f, kcal/mol:	45.68
Dipole, Da:	4.3
IP(EA), eV:	-8.8(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1/C=C(\C#N)/C2=NC3=C(C4=C(S3)CCCC4)C(=O)N2

DOS

IR

Vibrations