Geometry & MOs

Info

ID:	38073
PubChem CID:	8026794
Reduced:	BrFN2C13H17 (1)
Stoich.:	ABC2D13E17 (1)
Weight, g/mol:	387.149087
ΔH_f, kcal/mol:	5.87
Dipole, Da:	5.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.060516
Charge, e:	1

Chem-info

IUPAC name:

[3-(dimethylsulfamoyl)phenyl]methyl-methyl-[(4-oxo-1H-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1C[N+]2(CCN1CC2)CC3=C(C=C(C=C3)Br)F

DOS

IR

Vibrations