Geometry & MOs

Info

ID:	16402
PubChem CID:	467025
Reduced:	OSN3H15C16 (1)
Stoich.:	ABC3D15E16 (1)
Weight, g/mol:	297.093583
ΔH_f, kcal/mol:	67.08
Dipole, Da:	3.4
IP(EA), eV:	-8.57(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methylsulfanyl]aniline

Drug info:

PubChemData

Smile

CC1=[N+](C(=NC2=CC=CC=C12)CSC3=CC=CC=C3N)[O-]

DOS

IR

Vibrations