Geometry & MOs

Info

ID:	223552
PubChem CID:	85335221
Reduced:	FSO4N6C17H21 (1)
Stoich.:	ABC4D6E17F21 (1)
Weight, g/mol:	424.154467
ΔH_f, kcal/mol:	-103.97
Dipole, Da:	3.14
IP(EA), eV:	-9.39(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]amino]pentanamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)F)C2=NC=C(C=C2)S(=O)(=O)NC(CCCN=C(N)N)C(=O)NO

DOS

IR

Vibrations