Geometry & MOs

Info

ID:	36619
PubChem CID:	8009931
Reduced:	OSN3C21H21 (1)
Stoich.:	ABC3D21E21 (1)
Weight, g/mol:	396.17731
ΔH_f, kcal/mol:	30.32
Dipole, Da:	2.9
IP(EA), eV:	-8.61(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=NC(=CS1)C2=CC(=CC=C2)NC(=O)CN3CCC4=CC=CC=C4C3

DOS

IR

Vibrations