Geometry & MOs

Info

ID:	319827
PubChem CID:	126657361
Reduced:	O2F3N3C32H44 (1)
Stoich.:	A2B3C3D32E44 (1)
Weight, g/mol:	559.338562
ΔH_f, kcal/mol:	-238.35
Dipole, Da:	4.44
IP(EA), eV:	-8.82(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclooctyl]cyclodecane-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)NC2=NC=CC(=N2)C(F)(F)F)C3CCCCC(CCCC3)C4CCCCC(CC4)C(=O)OC

DOS

IR

Vibrations