Geometry & MOs

Info

ID:	134142
PubChem CID:	51651656
Reduced:	N4O6C23H29 (1)
Stoich.:	A4B6C23D29 (1)
Weight, g/mol:	449.06468
ΔH_f, kcal/mol:	-110.83
Dipole, Da:	8.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754119
Charge, e:	-1

Chem-info

IUPAC name:

(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-5H-1,3-thiazol-4-olate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CC[NH+]2CCN(CC2)C(=O)C3=CC(=CC(=C3)OC)OC

DOS

IR

Vibrations