Geometry & MOs

Info

ID:	334716
PubChem CID:	127253391
Reduced:	ClSN3O6H20C23 (1)
Stoich.:	ABC3D6E20F23 (1)
Weight, g/mol:	398.195405
ΔH_f, kcal/mol:	-102.63
Dipole, Da:	4.88
IP(EA), eV:	-9.04(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCC4=NC(=NO4)C5=CC=CS5

DOS

IR

Vibrations