Geometry & MOs

Info

ID:	40343
PubChem CID:	8143967
Reduced:	FSO2N4C21H24 (1)
Stoich.:	ABC2D4E21F24 (1)
Weight, g/mol:	303.182101
ΔH_f, kcal/mol:	2.61
Dipole, Da:	4.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794495
Charge, e:	1

Chem-info

IUPAC name:

[2-(diethylamino)-2-oxoethyl]-methyl-[(4-oxo-1H-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C[C@@H](C1=NN(C(=S)O1)C[NH+]2CCN(CC2)C3=CC=CC=C3)OC4=CC=CC=C4F

DOS

IR

Vibrations