Geometry & MOs

Info

ID:	89785
PubChem CID:	49964487
Reduced:	ClN3O3H18C20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	283.14331
ΔH_f, kcal/mol:	-14.79
Dipole, Da:	6.02
IP(EA), eV:	-9.28(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4'-methylspiro[5H-tetrazolo[1,5-a][1,4]benzodiazepine-4,1'-cyclohexane]-6-one

Drug info:

PubChemData

Smile

CC1=CC2=NC3=C(CN(CC3)C(=O)C4(CC4)C5=CC=C(C=C5)Cl)C(=O)N2O1

DOS

IR

Vibrations