Geometry & MOs

Info

ID:	193084
PubChem CID:	78340044
Reduced:	ClN2O3H4C6 (2)
Stoich.:	AB2C3D4E6 (2)
Weight, g/mol:	356.173607
ΔH_f, kcal/mol:	-64.31
Dipole, Da:	6.93
IP(EA), eV:	-10.48(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1[N+](=O)[O-])Cl)C=CC2C(C(=O)NC(=O)N2)[N+](=O)[O-])Cl

DOS

IR

Vibrations