Geometry & MOs

Info

ID:	33482
PubChem CID:	7886687
Reduced:	BrO2N4H15C16 (1)
Stoich.:	AB2C4D15E16 (1)
Weight, g/mol:	332.076553
ΔH_f, kcal/mol:	-18.96
Dipole, Da:	3.95
IP(EA), eV:	-9.67(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-cyanoethyl)-N-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide

Drug info:

PubChemData

Smile

C1CCC(C1)(C#N)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br

DOS

IR

Vibrations