Geometry & MOs

Info

ID:	39161
PubChem CID:	8139831
Reduced:	ClNSO6H12C15 (1)
Stoich.:	ABCD6E12F15 (1)
Weight, g/mol:	339.170868
ΔH_f, kcal/mol:	-117.71
Dipole, Da:	7.08
IP(EA), eV:	-9.2(-2.14)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-[[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium

Drug info:

PubChemData

Smile

C1COC2=C(C(=CC(=C2)COC(=O)C3=CC=C(S3)[N+](=O)[O-])Cl)OC1

DOS

IR

Vibrations