Geometry & MOs

Info

ID:	334247
PubChem CID:	127252799
Reduced:	ClN3O4H24C30 (1)
Stoich.:	AB3C4D24E30 (1)
Weight, g/mol:	427.196802
ΔH_f, kcal/mol:	-39.92
Dipole, Da:	7.62
IP(EA), eV:	-8.52(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-nitro-11-[4-(tetrazol-1-ylmethyl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCCNC5=C6C=CC(=CC6=NC=C5)Cl)OC

DOS

IR

Vibrations