Geometry & MOs

Info

ID:	36805
PubChem CID:	8012950
Reduced:	ClSN2O3C17H19 (1)
Stoich.:	ABC2D3E17F19 (1)
Weight, g/mol:	380.096141
ΔH_f, kcal/mol:	-97.72
Dipole, Da:	7.34
IP(EA), eV:	-9.19(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

Drug info:

PubChemData

Smile

CSC1=CC(=C(C=C1)Cl)C(=O)OCC(=O)NC2(CCCCC2)C#N

DOS

IR

Vibrations