Geometry & MOs

Info

ID:	39799
PubChem CID:	8142353
Reduced:	Cl2N2O6H14C17 (1)
Stoich.:	A2B2C6D14E17 (1)
Weight, g/mol:	301.989279
ΔH_f, kcal/mol:	-138.19
Dipole, Da:	6.48
IP(EA), eV:	-9.42(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,7-dimethyl-5-(2,4,6-trichlorophenyl)-1H-1,2,4,6-tetrazepine

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])Cl)OC(=O)COC2=CC=C(C=C2)Cl

DOS

IR

Vibrations