Geometry & MOs

Info

ID:	442415
PubChem CID:	135251926
Reduced:	ClFS2O3N4H32C33 (1)
Stoich.:	ABC2D3E4F32G33 (1)
Weight, g/mol:	321.111341
ΔH_f, kcal/mol:	-75.8
Dipole, Da:	11.2
IP(EA), eV:	-8.41(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

phenyl 5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoate

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)C#N)NC(=O)CCCCC5CCSS5

DOS

IR

Vibrations