Geometry & MOs

Info

ID:	202456
PubChem CID:	79674448
Reduced:	BrN2S2O5H9C10 (1)
Stoich.:	AB2C2D5E9F10 (1)
Weight, g/mol:	281.056719
ΔH_f, kcal/mol:	-125.75
Dipole, Da:	5.99
IP(EA), eV:	-9.77(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2-chloro-6-nitrophenyl)methyl]morpholine-2-carbonitrile

Drug info:

PubChemData

Smile

C1COC(CN1S(=O)(=O)C2=C(SC(=C2)C(=O)O)Br)C#N

DOS

IR

Vibrations