Geometry & MOs

Info

ID:	36806
PubChem CID:	8012955
Reduced:	ClSN2O3C18H21 (1)
Stoich.:	ABC2D3E18F21 (1)
Weight, g/mol:	344.137222
ΔH_f, kcal/mol:	-104.3
Dipole, Da:	7.22
IP(EA), eV:	-9.07(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1(CCCCC1)C#N)OC(=O)C2=C(C=CC(=C2)SC)Cl

DOS

IR

Vibrations