Geometry & MOs

Info

ID:	241011
PubChem CID:	93621159
Reduced:	BrSO2N3C12H12 (1)
Stoich.:	ABC2D3E12F12 (1)
Weight, g/mol:	338.135446
ΔH_f, kcal/mol:	-0.52
Dipole, Da:	8.49
IP(EA), eV:	-9.68(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3R)-N-(6-pyrazol-1-ylpyridin-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)O[C@H](C)C(=O)NC2=NN=CS2)Br

DOS

IR

Vibrations