Geometry & MOs

Info

ID:	388628
PubChem CID:	134989690
Reduced:	ClN4C11H13 (1)
Stoich.:	AB4C11D13 (1)
Weight, g/mol:	245.039633
ΔH_f, kcal/mol:	77.12
Dipole, Da:	3.29
IP(EA), eV:	-9.1(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,2-dinitropropyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CN(C)CC1=CN(N=N1)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations