Geometry & MOs

Info

ID:	424808
PubChem CID:	135124016
Reduced:	SN5O5C27H37 (1)
Stoich.:	AB5C5D27E37 (1)
Weight, g/mol:	166.074228
ΔH_f, kcal/mol:	-65.81
Dipole, Da:	4.39
IP(EA), eV:	-8.5(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,5-dimethyl-2,1,3-benzoxadiazole;hydrate

Drug info:

PubChemData

Smile

CCN1C=C(N=N1)COOC(=O)C(C)(C)CC2=CC(=C(C=C2)C)CN3CC(CC4=C(S3(O)O)C=NC=C4)C

DOS

IR

Vibrations