Geometry & MOs

Info

ID:	234519
PubChem CID:	92298599
Reduced:	ClN2O3H16C26 (1)
Stoich.:	AB2C3D16E26 (1)
Weight, g/mol:	335.072848
ΔH_f, kcal/mol:	0.61
Dipole, Da:	2.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.244674
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NC2=CC3=C(C4=C2C(=O)C5=CC=CC=C5C4=O)[NH+]=C6C=CC(=CC6O3)Cl

DOS

IR

Vibrations