Geometry & MOs

Info

ID:	26606
PubChem CID:	793457
Reduced:	NO4C17H29 (1)
Stoich.:	AB4C17D29 (1)
Weight, g/mol:	247.070539
ΔH_f, kcal/mol:	-227.94
Dipole, Da:	1.52
IP(EA), eV:	-9.63(0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol

Drug info:

PubChemData

Smile

C1CCC(CC1)OC(=O)CC[C@H](C(=O)OC2CCCCC2)N

DOS

IR

Vibrations