Geometry & MOs

Info

ID:	258244
PubChem CID:	103152217
Reduced:	NSO4C14H19 (1)
Stoich.:	ABC4D14E19 (1)
Weight, g/mol:	311.134443
ΔH_f, kcal/mol:	-160.35
Dipole, Da:	8.45
IP(EA), eV:	-9.19(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methoxy-4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

Drug info:

PubChemData

Smile

COC(CC(=O)O)CNC(=O)CSCC1=CC=CC=C1

DOS

IR

Vibrations