Geometry & MOs

Info

ID:	223594
PubChem CID:	85335287
Reduced:	O3N7C23H28 (1)
Stoich.:	A3B7C23D28 (1)
Weight, g/mol:	449.174868
ΔH_f, kcal/mol:	-16.85
Dipole, Da:	1.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.832594
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC#CCN1C2C(=NC1=[N+]3CCNCC3)N(C(=O)N(C2=O)CCC4=CC=CC=C4)C(=O)NC

DOS

IR

Vibrations