Geometry & MOs

Info

ID:	33476
PubChem CID:	7886658
Reduced:	BrN2O3H13C17 (1)
Stoich.:	AB2C3D13E17 (1)
Weight, g/mol:	323.05509
ΔH_f, kcal/mol:	-43.8
Dipole, Da:	5.86
IP(EA), eV:	-9.22(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br

DOS

IR

Vibrations