Geometry & MOs

Info

ID:	226078
PubChem CID:	87322637
Reduced:	ClF6N6H11C16 (1)
Stoich.:	AB6C6D11E16 (1)
Weight, g/mol:	364.072907
ΔH_f, kcal/mol:	-170.33
Dipole, Da:	8.68
IP(EA), eV:	-9.28(-1.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-amino-4-oxobutyl) 4-(3-nitrophenyl)benzenesulfonate

Drug info:

PubChemData

Smile

CN(C)C=NC1=C(C(=NN1C2=C(C=C(C=N2)C(F)(F)F)Cl)C#N)C(=C)C(F)(F)F

DOS

IR

Vibrations