Geometry & MOs

Info

ID:	245282
PubChem CID:	99443249
Reduced:	SN3O3C25H29 (1)
Stoich.:	AB3C3D25E29 (1)
Weight, g/mol:	447.02278
ΔH_f, kcal/mol:	-88.64
Dipole, Da:	6.16
IP(EA), eV:	-8.15(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)NC(=C2CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC5=C(CCC5)C=C4)C

DOS

IR

Vibrations