Geometry & MOs

Info

ID:	63755
PubChem CID:	26759127
Reduced:	ClNSO2C10H11 (2)
Stoich.:	ABCD2E10F11 (2)
Weight, g/mol:	394.111791
ΔH_f, kcal/mol:	-138.09
Dipole, Da:	9.18
IP(EA), eV:	-9.24(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)CSCC3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations