Geometry & MOs

Info

ID:	166283
PubChem CID:	74662948
Reduced:	SCl2N2H14C18 (1)
Stoich.:	AB2C2D14E18 (1)
Weight, g/mol:	337.196569
ΔH_f, kcal/mol:	57.84
Dipole, Da:	7.08
IP(EA), eV:	-8.56(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

6,7-difluoro-3-[2-(1-propan-2-ylpiperidin-1-ium-2-yl)ethyl]-4aH-quinazolin-3-ium-4-one

Drug info:

PubChemData

Smile

C1CC2=CC=CC=C2C3=NC(=S)NC(C31)C4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations