Geometry & MOs

Info

ID:	41954
PubChem CID:	8147913
Reduced:	OSN4C21H21 (1)
Stoich.:	ABC4D21E21 (1)
Weight, g/mol:	376.135782
ΔH_f, kcal/mol:	57.89
Dipole, Da:	10.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769724
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[NH+]([C@H](C1)C2=NC3=CC=CC=C3S2)CC4=NC(=O)C5=CC=CC=C5N4

DOS

IR

Vibrations