Geometry & MOs

Info

ID:	143889
PubChem CID:	53275289
Reduced:	SN4O5H17C19 (1)
Stoich.:	AB4C5D17E19 (1)
Weight, g/mol:	259.095691
ΔH_f, kcal/mol:	9.37
Dipole, Da:	4.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793398
Charge, e:	0

Chem-info

IUPAC name:

(E)-[5-acetylimino-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-4-ylidene]methanolate

Drug info:

PubChemData

Smile

CC(C)[N+]1=NOC(=C1SC2=C(C=C(C=C2)[N+](=O)[O-])C=O)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations