Geometry & MOs

Info

ID:	166960
PubChem CID:	74758368
Reduced:	O3N6C23H35 (1)
Stoich.:	A3B6C23D35 (1)
Weight, g/mol:	423.172896
ΔH_f, kcal/mol:	-73.7
Dipole, Da:	5.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757215
Charge, e:	0

Chem-info

IUPAC name:

8-(2-oxoazepan-3-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

Drug info:

PubChemData

Smile

CN1C2C(C(=O)N(C1=O)CC[NH+]3CCCCC3)N4CCCN(C4N2)C5=CC(=CC=C5)OC

DOS

IR

Vibrations