Geometry & MOs

Info

ID:	158995
PubChem CID:	57244445
Reduced:	BrNO2C16H18 (1)
Stoich.:	ABC2D16E18 (1)
Weight, g/mol:	597.224853
ΔH_f, kcal/mol:	-43.97
Dipole, Da:	2.22
IP(EA), eV:	-9.18(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-thiomorpholin-4-ylbut-2-ynyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@H]([C@H](CCC1=CN=CC=C1)O)OC2=CC=C(C=C2)Br

DOS

IR

Vibrations