Geometry & MOs

Info

ID:	67378
PubChem CID:	46506376
Reduced:	SN3O3C21H21 (1)
Stoich.:	AB3C3D21E21 (1)
Weight, g/mol:	447.081969
ΔH_f, kcal/mol:	0.28
Dipole, Da:	8.53
IP(EA), eV:	-8.72(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione

Drug info:

PubChemData

Smile

C1CCC2C3C4=C(C=CC(=C4)[N+](=O)[O-])OC2(CC1)N(C(=S)N3)C5=CC=CC=C5

DOS

IR

Vibrations