Geometry & MOs

Info

ID:	431890
PubChem CID:	135172011
Reduced:	ClN3O3C23H36 (1)
Stoich.:	AB3C3D23E36 (1)
Weight, g/mol:	494.250475
ΔH_f, kcal/mol:	-135.35
Dipole, Da:	6.58
IP(EA), eV:	-8.76(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CC(C)CN(C1CCOCC1)C2=C(C=C(C=C2)C(C)(C)CC(=O)O)NC3CNC3Cl

DOS

IR

Vibrations