Geometry & MOs

Info

ID:	174930
PubChem CID:	75834078
Reduced:	SCl2N2O4H12C22 (1)
Stoich.:	AB2C2D4E12F22 (1)
Weight, g/mol:	311.088161
ΔH_f, kcal/mol:	41.16
Dipole, Da:	13.15
IP(EA), eV:	-9.5(-4.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-1-ium-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)[O-])N=C2N=C(C(=CC3=CC=C(O3)C4=CC(=C(C=C4)Cl)Cl)S2)[O-]

DOS

IR

Vibrations