Geometry & MOs

Info

ID:	27253
PubChem CID:	819918
Reduced:	OSH3N3C5 (1)
Stoich.:	ABC3D3E5 (1)
Weight, g/mol:	349.069255
ΔH_f, kcal/mol:	17.62
Dipole, Da:	4.74
IP(EA), eV:	-9.78(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1=C(C(=O)NC(=S)N1)C#N

DOS

IR

Vibrations