Geometry & MOs

Info

ID:	41036
PubChem CID:	8145153
Reduced:	N4O4C16H21 (1)
Stoich.:	A4B4C16D21 (1)
Weight, g/mol:	350.120132
ΔH_f, kcal/mol:	-28.73
Dipole, Da:	8.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.902659
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]ethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C3=C(C=CC(=C3)[N+](=O)[O-])C=N2

DOS

IR

Vibrations