Geometry & MOs

Info

ID:	201330
PubChem CID:	79525590
Reduced:	ClSN3C15H20 (1)
Stoich.:	ABC3D15E20 (1)
Weight, g/mol:	289.134779
ΔH_f, kcal/mol:	20.42
Dipole, Da:	4.81
IP(EA), eV:	-8.69(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[[2-(2-methoxyethylsulfanyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CCN1CCC(CC1)CNC2=NC3=C(S2)C=C(C=C3)Cl

DOS

IR

Vibrations