Geometry & MOs

Info

ID:	180732
PubChem CID:	76676787
Reduced:	FSN3O3C29H36 (1)
Stoich.:	ABC3D3E29F36 (1)
Weight, g/mol:	494.208469
ΔH_f, kcal/mol:	-133.73
Dipole, Da:	6.77
IP(EA), eV:	-8.62(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-chloro-3-[2-[2,6-dimethyl-4-[5-(3-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)OC(C)(C)C(=O)O)CN2CCN(C(C2)CC(C)C)C3=NC=C(S3)C4=CC(=CC=C4)F

DOS

IR

Vibrations