Geometry & MOs

Info

ID:	319478
PubChem CID:	126656211
Reduced:	NC9H9 (2)
Stoich.:	AB9C9 (2)
Weight, g/mol:	596.316977
ΔH_f, kcal/mol:	86.41
Dipole, Da:	0.84
IP(EA), eV:	-9.23(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-bis(6-cyanatohexylcarbamoyloxy)propyl N-(6-cyanatohexyl)carbamate

Drug info:

PubChemData

Smile

CCCC#CC1=C(C2=CC=CC=C2N=C1)CC(C)C#N

DOS

IR

Vibrations