Geometry & MOs

Info

ID:	33457
PubChem CID:	7886596
Reduced:	BrN2O2H15C18 (1)
Stoich.:	AB2C2D15E18 (1)
Weight, g/mol:	400.021931
ΔH_f, kcal/mol:	-15.73
Dipole, Da:	5.32
IP(EA), eV:	-9.24(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br

DOS

IR

Vibrations